Mrv0541 01291301542D          

 40 43  0  0  0  0            999 V2000
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   -6.2009   -5.8169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB018086

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO)[C@@]3(C[C@H](O[C@H]3O)C3=COC=C3)[C@H](CO)C[C@@H](O)[C@]2(CO)[C@@]1(CO)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1

> <INCHI_KEY>
CPJNTZBFGMGXON-DFBMNNFESA-N

> <FORMULA>
C28H40O12

> <MOLECULAR_WEIGHT>
568.61

> <EXACT_MASS>
568.251976744

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
58.134241772200006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,2'R,4R,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-2',4-dihydroxy-2,4a,5,8a-tetrakis(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-yl]acetic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.148204747000002

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.90440897750674

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.042923216656388

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6066561070473266

> <JCHEM_POLAR_SURFACE_AREA>
207.35

> <JCHEM_REFRACTIVITY>
138.5726

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,2'R,4R,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-2',4-dihydroxy-2,4a,5,8a-tetrakis(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}-hexahydrospiro[naphthalene-1,3'-oxolane]-5-ylacetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018086

> <GENERIC_NAME>
Musabalbisiane C

$$$$