Mrv1652309042000202D          

 33 36  0  0  0  0            999 V2000
10000.0007 9999.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.000710001.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.861310000.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6154 9997.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6789 9997.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7179 9998.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.147010000.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4325 9999.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4325 9998.9087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1470 9998.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8615 9998.9087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8615 9999.7338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.574310000.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5743 9998.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2888 9998.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2888 9999.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.287610001.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.573110000.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.002210000.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.002110000.1563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7868 9999.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.271610000.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.786810001.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.786810002.0613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.502410002.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.073210002.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.216010002.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.929510002.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.647210002.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.360810002.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.647210001.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.502410001.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8616 9998.0837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  1  0  0  0
 13 12  1  0  0  0  0
 12  3  1  1  0  0  0
 11 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 20  1  1  6  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 19  2  1  1  0  0  0
 11 33  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB013802

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

> <INCHI_KEY>
CAHGCLMLTWQZNJ-BQNIITSRSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.05559169383237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
7.706672521

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806973642323843

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.5447

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013802

> <GENERIC_NAME>
Lanosterol

$$$$