9903
  -OEChem-01201014522D

 67 70  0     1  0  0  0  0  0999 V2000
    2.5357   -3.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.7992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.8061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.0055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.8477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.9560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -2.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7587   -2.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896   -0.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654    0.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   -3.6476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.8733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    3.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  6  0  0  0
  1 64  1  0  0  0  0
  2 27  1  0  0  0  0
  2 67  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  6  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  1  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  6  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 34  1  1  0  0  0
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 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
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 19 24  1  0  0  0  0
 19 25  1  6  0  0  0
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 20 23  1  0  0  0  0
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 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
9903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <PUBCHEM_NIST_INCHIKEY>
SMEROWZSTRWXGI-HVATVPOCSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
376.297745

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40O3

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5726

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.297745

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
6705

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C03990

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 434-13-9
ChEBI: 16325
LipidBank: BBA0003
3DMET: B01708
Is a reactant or product of enzyme EC 1.1.1.52
Is a reactant or product of enzyme EC 1.14.13.94
Is a reactant or product of enzyme EC 1.14.13.97
Is a reactant or product of enzyme EC 1.17.99.5

> <PUBCHEM_SUBSTANCE_SYNONYM>
3alpha-Hydroxy-5beta-cholanate
3alpha-Hydroxy-5beta-cholanic acid
434-13-9
C03990
Lithocholate
Lithocholic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
434-13-9

> <PUBCHEM_XREF_EXT_ID>
C03990

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C03990

> <PUBCHEM_CID_ASSOCIATIONS>
9903  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  6
11  34  5
19  25  6
4  18  5
5  28  6
6  29  5
7  30  6
8  21  5
9  31  6

$$$$