Mrv1652303062020122D          

 32 35  0  0  0  0            999 V2000
 9999.976210000.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9997.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8374 9998.7328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8374 9997.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5519 9997.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2664 9997.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264410000.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.1530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2644 9998.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9789 9999.9780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9788 9999.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7635 9998.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2483 9999.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763510000.2330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763510001.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479210001.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192810001.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510001.4685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.624210001.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337810001.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210000.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510002.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049910001.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479210000.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8  3  1  1  0  0  0
 10 11  1  0  0  0  0
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 16  4  1  6  0  0  0
 13 17  2  0  0  0  0
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 27 29  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 17 19  1  0  0  0  0
 19  5  1  6  0  0  0
 14 18  1  0  0  0  0
 18  1  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00543

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
DNVPQKQSNYMLRS-APGDWVJJSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.659

> <EXACT_MASS>
396.339216037

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.061177321579876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
6.632406989000003

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
127.13169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00543

> <GENERIC_NAME>
ergosterol

> <SYNONYMS>
(22E)-Ergosta-5,7,22-trien-3-ol; (24R)-Ergosta-5,7,22-trien-3b-ol; (3beta,22E)-Ergosta-5,7,22-trien-3-ol; (3beta,2E)-Ergosta-5,7,22-trien-3-ol; (3beta)-Ergosta-5,7,22-trien-3-ol; 24-Methylcholesta-5,7,22-trien-3b-ol; 24-Methylcholesta-5,7,22-trien-3beta-ol; 24a-Methyl-22E-dehydrocholesterol; 24alpha-Methyl-22E-dehydrocholestero; 24R-Methylcholesta-5,7,22E-trien-3b-ol; 24R-Methylcholesta-5,7,22E-trien-3beta-ol; ergosta-5,7,22-trien-3-ol; Ergosterin; Ergosterol; Provitamine D2

$$$$