HMDB02318.mol
  Mrv0541 02231219292D          

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M  END
> <DATABASE_ID>
CHEM024749

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CC\C=C(/C)CC(O)\C=C(/C)C(O)=O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+

> <INCHI_KEY>
ISQUNAAALVXWGI-DFTZOVBQSA-N

> <FORMULA>
C32H52O14

> <MOLECULAR_WEIGHT>
660.7469

> <EXACT_MASS>
660.335706372

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
69.70081778789358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.3861312433333348

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.089846248132796

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.842928929462308

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576687362

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
165.87110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capsianoside I

> <JCHEM_VEBER_RULE>
0

> <NAME>
Capsianoside I

> <CAS>
121924-04-7

$$$$