5280531
  -OEChem-05050814582D

 98 98  0     0  0  0  0  0  0999 V2000
    8.1962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.8660  -10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321  -10.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -8.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.1244   10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894  -10.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880  -10.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675  -11.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646  -11.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3426  -10.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -9.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -9.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -8.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -7.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3142    7.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9157    7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0063    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4048    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6044    7.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0029    7.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1803    9.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7817    8.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704    8.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1760   -5.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -6.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0463   10.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6477   10.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4344   10.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8144   11.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
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 35 37  2  0  0  0  0
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 36 37  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
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>
841071

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
BIND

> <PUBCHEM_EXT_DATASOURCE_REGID>
133

> <PUBCHEM_SUBSTANCE_COMMENT>
antioxidant

> <PUBCHEM_SUBSTANCE_SYNONYM>
79-81-2
Aquapalm
Aquasol A
Arovit
Arovit (Roche)
Axerophthol palmitate
Dispatabs Tabs
Lutavit A 500 Plus
Myvak
Myvax
Optovit A
Palmitic acid, ester with retinol
Retinol palmitate (6CI,7CI)
Retinol, palmitate, all-trans- (8CI)
Retinyl palmitate
Testavol S
Vitamin A palmitate
Vitazyme A
all-trans-Retinol palmitate
all-trans-Retinyl palmitate
all-trans-Vitamin A palmitate
retinol, O~15~-(1-oxohexadecyl)-
trans-Retinol palmitate
trans-Retinyl palmitate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
79-81-2

> <PUBCHEM_XREF_EXT_ID>
133

> <PUBCHEM_PUBMED_ID>
15186777
15550674

> <PUBCHEM_EXT_DATASOURCE_URL>
http://bind.ca

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.bind.ca/Action?pg=3001&butval=search&identifier=smallmoleculeid&searchterm=133

> <PUBCHEM_CID_ASSOCIATIONS>
5280531  1

$$$$