Mrv0541 02231219392D          

 34 35  0  0  1  0            999 V2000
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   22.6791  -18.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1080  -19.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5370  -18.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5370  -16.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1080  -17.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2515  -17.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3935  -15.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5192   -9.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9317  -10.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6791  -14.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2500  -12.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921  -12.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -10.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3935  -17.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3935  -18.3882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1080  -18.8007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8225  -18.3882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8225  -17.5632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3921   -9.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776  -10.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5370  -17.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6791  -16.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9646  -15.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5356  -12.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9646  -15.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5356  -13.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2500  -14.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2500  -13.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -12.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -11.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921  -11.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -10.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0003141

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@H](C(O)=O)[C@H]1O)OC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1

> <INCHI_KEY>
MTGFYEHKPMOVNE-NEFMKCFNSA-N

> <FORMULA>
C26H36O8

> <MOLECULAR_WEIGHT>
476.5592

> <EXACT_MASS>
476.241018128

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.85115996977926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.2999074889999997

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212250468844253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.389209916695899

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869063371000665

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
130.0894

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucuronide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003141

> <GENERIC_NAME>
Retinoyl b-glucuronide

> <SYNONYMS>
13-cis-retinoic acid acyl beta-D-glucuronide; 13-cis-Retinoyl glucuronide; 13-cis-retinoyl-beta-D-glucuronide; 13-cis-retinoyl-beta-glucuronide; 9-cis-Retinoyl-beta-D-glucuronide; 9-cis-Retinoyl-beta-delta-glucuronide; all-trans-Retinoyl-beta-D-glucuronide; all-trans-Retinoyl-beta-delta-glucuronide; all-trans-Retinoyl-beta-glucuronide; Glucuronide; Retinoate; Retinoic acid; Retinoic acid beta-D-glucuronide; Retinoic acid beta-delta-glucuronide; Retinoyl beta-glucuronide; Retinoyl glucuronide; Retinoyl-beta-glucuronide

$$$$