25203316
  -OEChem-11190915062D

 74 77  0     1  0  0  0  0  0999 V2000
    7.0628    0.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -4.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    0.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317    3.7459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3854    4.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.1858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.1858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.6858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.1858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -2.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.7343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.0695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -4.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.7415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -3.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -3.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997   -0.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -3.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.4342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -1.0727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    1.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    2.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    1.9695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 63  1  0  0  0  0
 26  2  1  6  0  0  0
  2 71  1  0  0  0  0
  3 30  2  0  0  0  0
  4 32  1  0  0  0  0
  5 32  2  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 72  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  6  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  1  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 36  1  6  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 40  1  1  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 22 54  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 29  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
25203316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgAQCAAADxThgAYCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACEBIAgCAEQAAEFgCQAAGYyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]acetate

> <PUBCHEM_IUPAC_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

> <PUBCHEM_NIST_INCHI>
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1

> <PUBCHEM_NIST_INCHIKEY>
WVULKSPCQVQLCU-BUXLTGKBSA-M

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
448.306298

> <PUBCHEM_MOLECULAR_FORMULA>
C26H42NO5-

> <PUBCHEM_MOLECULAR_WEIGHT>
448.61538

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.306298

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
57394168

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
BioCyc

> <PUBCHEM_EXT_DATASOURCE_REGID>
GLYCODEOXYCHOLIC_ACID

> <PUBCHEM_SUBSTANCE_COMMENT>
TYPES: Bile-acids

> <PUBCHEM_SUBSTANCE_SYNONYM>
360-65-6
GLYCODEOXYCHOLIC_ACID
glycodeoxycholate
glycodeoxycholic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
360-65-6

> <PUBCHEM_XREF_EXT_ID>
GLYCODEOXYCHOLIC_ACID

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.biocyc.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://biocyc.org/META/NEW-IMAGE?type=COMPOUND&object=GLYCODEOXYCHOLIC_ACID

> <PUBCHEM_CID_ASSOCIATIONS>
25203316  1
3035026  2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
10  35  6
11  24  5
12  36  6
15  40  5
26  2  6
22  28  6
7  21  5
8  33  6
9  34  5

$$$$