5280531
  -OEChem-05050814582D

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    7.3301    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7321  -10.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2583    9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   10.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5280531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
803

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAAAAAADgCggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgIBBIAIQACEAAEgAAIoAOIyOCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester

> <PUBCHEM_IUPAC_NAME>
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester

> <PUBCHEM_NIST_INCHI>
InChI=1/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+

> <PUBCHEM_CACTVS_XLOGP>
11.3

> <PUBCHEM_EXACT_MASS>
524.459331

> <PUBCHEM_MOLECULAR_FORMULA>
C36H60O2

> <PUBCHEM_MOLECULAR_WEIGHT>
524.8604

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
524.459331

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
5580

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02588

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 79-81-2
ChEBI: 17616
3DMET: B00464
Same as: D00164
Is a reactant or product of enzyme EC 2.3.1.76
Is a reactant or product of enzyme EC 3.1.1.21
Is a reactant or product of enzyme EC 3.1.1.64

> <PUBCHEM_SUBSTANCE_SYNONYM>
79-81-2
C02588
Retinol palmitate
Retinyl palmitate
Vitamin A palmitate
all-trans-Retinyl palmitate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
79-81-2

> <PUBCHEM_XREF_EXT_ID>
C02588

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02588

> <PUBCHEM_CID_ASSOCIATIONS>
5280531  1

$$$$