ChEBI
Mrv0541 02241222362D
35 38 0 0 1 0 999 V2000
10.8351 -8.6256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5534 -9.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1244 -9.0446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8276 -7.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2753 -8.6182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5422 -9.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1244 -9.8676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4098 -8.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0084 -8.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5496 -7.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2791 -7.7839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7231 -8.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8426 -10.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4098 -10.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7066 -9.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0011 -7.3687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2529 -6.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7231 -7.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7066 -9.8676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8924 -11.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9534 -11.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0048 -6.5532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9995 -10.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7119 -6.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3016 -6.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4151 -6.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4151 -7.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4925 -7.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9003 -6.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9003 -8.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2753 -9.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1206 -10.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8129 -7.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0048 -5.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8283 -9.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 1 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 1 0 0 0
12 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
16 22 1 0 0 0 0
19 23 1 1 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
7 13 1 0 0 0 0
10 11 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
5 31 1 6 0 0 0
7 32 1 6 0 0 0
16 33 1 6 0 0 0
22 34 1 1 0 0 0
1 35 1 6 0 0 0
M END
> <DATABASE_ID>
FDB030474
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1
> <INCHI_KEY>
UVNXFLZMQCAWCP-RCTKLBHESA-N
> <FORMULA>
C29H50O
> <MOLECULAR_WEIGHT>
414.7067
> <EXACT_MASS>
414.386166222
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
54.27821686535964
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,5S,7R,11R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
> <ALOGPS_LOGP>
7.61
> <JCHEM_LOGP>
7.855862706999998
> <ALOGPS_LOGS>
-7.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55417898387174
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068021124545001
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
129.48619999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.88e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,4-dimethylzymosterol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB030474
> <GENERIC_NAME>
4,4-dimethyl-5α-cholest-7-en-3β-ol
$$$$