Mrv0541 02241215212D
43 44 0 0 0 0 999 V2000
1.4425 2.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8547 3.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 2.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0089 2.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 3.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5139 1.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6690 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8233 -0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9982 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 -0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2668 -1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4425 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 -0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5147 -2.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8447 -2.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 -2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 -1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8233 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6797 -0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2675 -0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8447 0.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6182 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1232 0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 0.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6182 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 -0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4425 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 1.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 1.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9475 -1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1240 -1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 -2.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 -2.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6904 -3.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 -3.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1025 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 33 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 35 2 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 30 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 42 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015891
> <DATABASE_NAME>
foodb
> <SMILES>
C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-
> <INCHI_KEY>
RSVFJNWBMXVMGE-QGLVDCRNSA-N
> <FORMULA>
C40H54O3
> <MOLECULAR_WEIGHT>
582.855
> <EXACT_MASS>
582.407295594
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
71.43110616710544
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one
> <ALOGPS_LOGP>
8.20
> <JCHEM_LOGP>
8.712871962333333
> <ALOGPS_LOGS>
-6.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.907213404525137
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.492102312150475
> <JCHEM_PKA_STRONGEST_BASIC>
-1.0897196605926212
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
193.93570000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.73e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015891
> <GENERIC_NAME>
Capsanthone
$$$$