Mrv1533004231515392D
34 38 0 0 0 0 999 V2000
0.5233 -2.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 -2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 -3.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 -4.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 -4.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 -5.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4651 -5.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -5.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 -5.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1149 -5.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3117 -4.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 -3.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5599 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 -4.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 -4.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3848 -3.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2097 -3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0346 -3.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4362 -4.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2611 -4.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0129 -5.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8573 -5.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7838 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9147 -6.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1880 -5.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7647 -5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9398 -5.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5382 -5.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 -5.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 -4.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2506 -5.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 -6.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 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
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 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
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
22 26 1 0 0 0 0
16 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
10 29 1 0 0 0 0
15 29 1 0 0 0 0
29 30 1 0 0 0 0
12 31 1 0 0 0 0
4 31 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0245637
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C12)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)
> <INCHI_KEY>
HXWLKAXCQLXHML-UHFFFAOYSA-N
> <FORMULA>
C30H48O4
> <MOLECULAR_WEIGHT>
472.71
> <EXACT_MASS>
472.355260026
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
55.323792047643664
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
17-hydroxy-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid
> <ALOGPS_LOGP>
4.34
> <JCHEM_LOGP>
5.358967923333334
> <ALOGPS_LOGS>
-5.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.48596175668833
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.74831244460749
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854424979842225
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
134.4002
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.87e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$