Mrv0541 05061307592D
33 37 0 0 0 0 999 V2000
4.6207 -1.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6813 -1.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8654 -4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5786 -4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 -7.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 -3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 -4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 -6.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 -5.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 -4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 -6.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1510 -4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4365 -5.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4365 -2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8655 -2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 -7.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 -4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4365 -3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5787 -6.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 -4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 -6.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8655 -3.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1510 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1510 -4.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5786 -5.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 -6.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 -4.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 -5.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6160 -8.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 -6.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5799 -4.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 -5.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 -4.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
13 12 1 0 0 0 0
17 6 2 0 0 0 0
18 14 1 0 0 0 0
18 17 1 0 0 0 0
19 8 1 0 0 0 0
20 7 1 0 0 0 0
21 9 1 0 0 0 0
22 15 1 0 0 0 0
23 1 1 0 0 0 0
23 2 1 0 0 0 0
23 14 1 0 0 0 0
23 15 1 0 0 0 0
24 3 1 0 0 0 0
24 12 1 0 0 0 0
24 18 1 0 0 0 0
24 22 1 0 0 0 0
25 4 1 0 0 0 0
25 10 1 0 0 0 0
25 19 1 0 0 0 0
25 20 1 0 0 0 0
26 5 1 0 0 0 0
26 16 1 0 0 0 0
26 19 1 0 0 0 0
26 21 1 0 0 0 0
27 13 1 0 0 0 0
27 17 1 0 0 0 0
28 11 1 0 0 0 0
28 20 1 0 0 0 0
28 27 1 0 0 0 0
29 16 1 0 0 0 0
30 21 1 0 0 0 0
31 22 2 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0034652
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1
> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3
> <INCHI_KEY>
FNRBOAGVUNHDIL-UHFFFAOYSA-N
> <FORMULA>
C30H48O3
> <MOLECULAR_WEIGHT>
456.7003
> <EXACT_MASS>
456.360345402
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
55.2864823847597
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-one
> <ALOGPS_LOGP>
6.05
> <JCHEM_LOGP>
5.4550863163333325
> <ALOGPS_LOGS>
-5.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.270342745780184
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485961382940463
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
134.37519999999992
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.74e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$