Mrv0541 02241223262D
26 26 0 0 1 0 999 V2000
-0.1435 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4790 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2995 -2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 -1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1501 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6329 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0306 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5891 1.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6622 1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1777 3.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1927 4.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 3.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 1.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 2 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
7 11 1 0 0 0 0
11 12 2 0 0 0 0
10 13 1 6 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
9 18 1 6 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
9 25 1 1 0 0 0
8 26 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01796
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(C)CC(=O)C1=C(O)[C@@](O)([C@H](CC=C(C)C)C1=O)C(=O)CC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21-/m1/s1
> <INCHI_KEY>
QARXXMMQVDCYGZ-QVKFZJNVSA-N
> <FORMULA>
C21H30O5
> <MOLECULAR_WEIGHT>
362.4599
> <EXACT_MASS>
362.20932407
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
40.15239722442915
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4S,5S)-3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
> <ALOGPS_LOGP>
2.49
> <JCHEM_LOGP>
3.9096914630000006
> <ALOGPS_LOGS>
-3.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.88975276214697
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5622788019661003
> <JCHEM_PKA_STRONGEST_BASIC>
-4.370488344465941
> <JCHEM_POLAR_SURFACE_AREA>
91.67
> <JCHEM_REFRACTIVITY>
104.07449999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S)-3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01796
> <GENERIC_NAME>
trans-Isohumulone
$$$$