Mrv1652309042000332D
33 36 0 0 0 0 999 V2000
9997.8391 9999.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.1267 9997.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.6978 9997.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.976210001.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.9762 9998.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9997.8391 9997.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9997.1260 9999.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.4115 9999.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.4115 9998.3202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9997.1260 9997.9078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9997.8374 9999.1453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9997.8374 9998.3202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9998.5519 9997.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.2664 9998.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.264410000.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.549910000.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.5499 9999.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.2644 9999.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.978910000.3905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.9788 9999.5656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.7635 9999.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.2483 9999.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.763510000.6455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.763510001.4705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.479210001.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.049910001.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.192810001.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.908510001.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.624210001.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.908510002.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.337810001.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.624210000.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.479210001.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
10 2 1 6 0 0 0
9 3 1 1 0 0 0
10 12 1 0 0 0 0
12 6 1 6 0 0 0
7 11 1 0 0 0 0
11 1 1 1 0 0 0
17 11 1 0 0 0 0
14 18 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 33 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 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
23 19 1 0 0 0 0
23 22 1 0 0 0 0
18 20 1 0 0 0 0
20 5 1 6 0 0 0
15 19 1 0 0 0 0
19 4 1 1 0 0 0
M END
> <DATABASE_ID>
FDB012688
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1
> <INCHI_KEY>
QLDNWJOJCDIMKK-XLFBYWHPSA-N
> <FORMULA>
C29H48O
> <MOLECULAR_WEIGHT>
412.6908
> <EXACT_MASS>
412.370516158
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
53.45054455315034
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
> <ALOGPS_LOGP>
6.64
> <JCHEM_LOGP>
7.373577317666668
> <ALOGPS_LOGS>
-5.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.95724607071678
> <JCHEM_PKA_STRONGEST_BASIC>
-1.0679005686684793
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
129.14759999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.90e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB012688
> <GENERIC_NAME>
4alpha-Methylfecosterol
$$$$