Mrv0541 02241215132D
31 35 0 0 0 0 999 V2000
-1.0686 -1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 -2.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 -1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 -0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 -0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 -2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7809 -2.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2059 -2.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 -1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7809 -0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0686 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0686 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 -0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 1.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 1.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0871 0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 2.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 2.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 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
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0242747
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12
> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3
> <INCHI_KEY>
MQYXUWHLBZFQQO-UHFFFAOYSA-N
> <FORMULA>
C30H50O
> <MOLECULAR_WEIGHT>
426.7174
> <EXACT_MASS>
426.386166222
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
53.80386065698957
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol
> <ALOGPS_LOGP>
5.97
> <JCHEM_LOGP>
7.448046480999999
> <ALOGPS_LOGS>
-6.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362649
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
130.90829999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.95e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lupeol
> <JCHEM_VEBER_RULE>
1
$$$$