Mrv1652309272007292D          

 34 37  0  0  0  0            999 V2000
 9999.976210000.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8380 9999.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6956 9997.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5507 9998.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2635 9999.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1240 9998.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4095 9998.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4095 9997.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1240 9997.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8385 9997.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8385 9998.5654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.263810000.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5493 9999.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5493 9998.9868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2638 9998.5744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5507 9997.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2652 9997.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9783 9999.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9783 9998.9868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7629 9998.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2478 9999.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.762910000.0668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.762910000.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.478610001.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192210000.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.907910001.3043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.623610000.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337310001.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623610000.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.907910002.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623610002.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049310001.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.478610000.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB001936

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@@H](CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
HCXVJBMSMIARIN-PHZDYDNGSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.55229580663386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
7.482555135333334

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.88269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001936

> <GENERIC_NAME>
Stigmasterol

$$$$