Mrv0541 05061308362D
33 37 0 0 0 0 999 V2000
5.3966 2.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7876 5.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7749 4.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 3.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4640 5.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9703 5.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6594 6.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8422 6.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1658 7.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
11 10 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
17 16 1 0 0 0 0
19 1 1 0 0 0 0
19 8 1 0 0 0 0
20 2 1 0 0 0 0
20 9 2 0 0 0 0
21 12 1 0 0 0 0
21 19 1 0 0 0 0
22 10 1 0 0 0 0
23 11 1 0 0 0 0
24 13 1 0 0 0 0
25 20 1 0 0 0 0
26 3 1 0 0 0 0
26 4 1 0 0 0 0
26 22 1 0 0 0 0
26 24 1 0 0 0 0
27 5 1 0 0 0 0
27 16 1 0 0 0 0
27 21 1 0 0 0 0
28 6 1 0 0 0 0
28 14 1 0 0 0 0
28 23 1 0 0 0 0
28 27 1 0 0 0 0
29 15 1 0 0 0 0
29 18 1 0 0 0 0
29 22 1 0 0 0 0
30 17 1 0 0 0 0
30 18 1 0 0 0 0
30 23 1 0 0 0 0
30 29 1 0 0 0 0
31 24 2 0 0 0 0
32 25 2 0 0 0 0
33 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014319
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+
> <INCHI_KEY>
MZPNVEOVZSHYMZ-AWQFTUOYSA-N
> <FORMULA>
C30H46O3
> <MOLECULAR_WEIGHT>
454.6844
> <EXACT_MASS>
454.344695338
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
54.88237362593859
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-2-methyl-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-2-enoic acid
> <ALOGPS_LOGP>
6.17
> <JCHEM_LOGP>
7.302882684000001
> <ALOGPS_LOGS>
-6.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.881773636465407
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.772298819077491
> <JCHEM_PKA_STRONGEST_BASIC>
-7.4708971148553065
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
132.92809999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.11e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-2-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014319
> <GENERIC_NAME>
Mangiferonic acid
$$$$