Mrv1652307232020252D
28 32 0 0 1 0 999 V2000
0.1402 -0.5591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0861 0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3767 1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1399 1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1453 0.7794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8608 1.4823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4440 0.0553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9958 0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 0.1046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7879 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -0.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 -1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2032 -1.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 1.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 -1.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 0.5212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6433 -0.3038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6433 1.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3619 0.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3619 -0.7261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8031 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0732 0.5212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0732 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 0.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 -1.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 0.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 -0.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 2 1 6 0 0 0
6 2 1 6 0 0 0
8 10 2 0 0 0 0
1 9 1 0 0 0 0
5 11 1 1 0 0 0
6 14 1 0 0 0 0
1 12 1 1 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 6 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
20 21 1 6 0 0 0
22 23 1 0 0 0 0
17 26 1 1 0 0 0
16 5 1 0 0 0 0
17 1 1 0 0 0 0
22 27 1 1 0 0 0
7 28 1 1 0 0 0
M END
> <DATABASE_ID>
FDB015860
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C[C@@H](O)C[C@@]21OC3=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-8-13(21)18-7-17(8,25)4-3-10(18)19-6-9(20)5-16(2,15(24)26-19)12(19)11(18)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11-,12-,13-,16-,17+,18-,19-/m1/s1
> <INCHI_KEY>
MVTFVUOAPQNRRR-JDRGUZRQSA-N
> <FORMULA>
C19H24O7
> <MOLECULAR_WEIGHT>
364.3897
> <EXACT_MASS>
364.152203122
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
36.271377955695364
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,5S,7S,8R,9S,10R,11R,13R)-5,7,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid
> <ALOGPS_LOGP>
-0.51
> <JCHEM_LOGP>
-0.9025850526666659
> <ALOGPS_LOGS>
-1.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.77323016026774
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.109258651844141
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7435505894510896
> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002
> <JCHEM_REFRACTIVITY>
87.07879999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.09e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7S,8R,9S,10R,11R,13R)-5,7,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015860
> <GENERIC_NAME>
Gibberellin A76
$$$$