Mrv2104 06072104202D          

 36 40  0  0  0  0            999 V2000
 9983.4773 9983.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1883 9982.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3276 9983.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0406 9984.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3276 9982.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9014 9983.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9982.0543 9983.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9178 9981.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7660 9982.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9982.0524 9982.9085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9982.7669 9981.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4814 9982.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.3428 9983.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.6283 9982.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4780 9984.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7636 9984.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7636 9983.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9983.4780 9982.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9984.1876 9984.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1876 9983.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9984.9021 9982.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6166 9983.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6139 9985.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9984.8994 9985.3975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9984.8994 9984.5725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.6139 9984.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9986.3284 9984.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3284 9985.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.0531 9981.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9980.6284 9982.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9982.0540 9982.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9980.8258 9981.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8663 9981.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.3410 9981.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1861 9985.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6139 9986.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 20 21  1  0  0  0  0
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 10  7  1  1  0  0  0
 17 10  1  0  0  0  0
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 25 19  1  0  0  0  0
 25  6  1  1  0  0  0
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 26  3  1  1  0  0  0
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 30 34  1  0  0  0  0
 34 31  1  0  0  0  0
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 14 30  1  0  0  0  0
 30  8  1  1  0  0  0
 24 35  1  1  0  0  0
 23 36  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000190

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/s2

> <INCHI_KEY>
WCGUUGGRBIKTOS-PUNATPRWNA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944827352186455

> <JCHEM_AVERAGE_POLARIZABILITY>
54.85365645968227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
6.581805409666667

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744126566233528

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351230225624989

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.698

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ursolic acid

> <JCHEM_VEBER_RULE>
0

$$$$