Mrv0541 05061310182D
16 16 0 0 0 0 999 V2000
3.4006 -0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5989 -0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 2.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8066 1.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 -1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 0.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1030 -1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2335 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3640 1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 -0.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 -0.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5424 1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 1.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 5 1 0 0 0 0
10 6 2 0 0 0 0
12 1 1 0 0 0 0
12 7 2 0 0 0 0
12 8 1 0 0 0 0
13 2 2 0 0 0 0
13 9 1 0 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 3 1 0 0 0 0
15 4 1 0 0 0 0
15 10 1 0 0 0 0
15 11 1 0 0 0 0
16 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0038211
> <DATABASE_NAME>
hmdb
> <SMILES>
C\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-12-7-5-9-13(2)14(16)11-15(3,4)10-6-8-12/h6-7,10,14,16H,2,5,8-9,11H2,1,3-4H3/b10-6-,12-7-
> <INCHI_KEY>
NMGJCQNNUTYSJJ-XDPIJNQUSA-N
> <FORMULA>
C15H24O
> <MOLECULAR_WEIGHT>
220.3505
> <EXACT_MASS>
220.18271539
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
26.773692747036467
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol
> <ALOGPS_LOGP>
4.57
> <JCHEM_LOGP>
3.705401708
> <ALOGPS_LOGS>
-3.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.064231708627513
> <JCHEM_PKA_STRONGEST_BASIC>
-1.0211050506463248
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
71.99149999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.94e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol
> <JCHEM_VEBER_RULE>
1
$$$$