Mrv1652305221920352D
46 51 0 0 1 0 999 V2000
-0.5597 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0470 3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 -0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6617 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 1.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 2.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 5.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6787 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2043 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 0.7550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5152 5.1736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0778 0.7166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8919 2.5592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3027 2.0532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1793 5.6630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9352 5.3327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0271 4.5128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0384 1.6635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2109 2.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 4.0233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2889 1.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 2.5434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8538 0.5678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6592 1.4996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3326 6.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 3.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0874 6.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5993 5.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7831 4.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 3.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 1.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6071 4.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4549 3.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 0.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4233 5.9934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 0.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3633 3.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5349 2.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8434 6.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2711 4.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 5.0023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7944 1.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 3.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
6 5 1 0 0 0 0
11 1 2 0 0 0 0
11 7 1 0 0 0 0
12 3 1 0 0 0 0
12 8 1 0 0 0 0
12 11 1 0 0 0 0
13 9 1 6 0 0 0
14 4 1 0 0 0 0
15 5 1 0 0 0 0
17 13 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 16 1 0 0 0 0
16 21 1 1 0 0 0
22 19 1 0 0 0 0
24 2 1 1 0 0 0
24 15 1 0 0 0 0
24 20 1 0 0 0 0
24 23 1 0 0 0 0
25 6 1 1 0 0 0
25 10 1 0 0 0 0
25 14 1 0 0 0 0
25 20 1 0 0 0 0
26 7 1 0 0 0 0
26 8 1 6 0 0 0
26 14 1 0 0 0 0
26 16 1 0 0 0 0
27 9 1 0 0 0 0
15 28 1 6 0 0 0
17 29 1 1 0 0 0
18 30 1 1 0 0 0
19 31 1 1 0 0 0
32 21 2 0 0 0 0
33 23 2 0 0 0 0
34 10 1 0 0 0 0
34 23 1 0 0 0 0
35 13 1 0 0 0 0
35 22 1 0 0 0 0
36 21 1 0 0 0 0
22 36 1 6 0 0 0
12 37 1 6 0 0 0
13 38 1 1 0 0 0
14 39 1 1 0 0 0
15 40 1 1 0 0 0
16 41 1 6 0 0 0
17 42 1 6 0 0 0
18 43 1 1 0 0 0
19 44 1 6 0 0 0
20 45 1 1 0 0 0
22 46 1 1 0 0 0
M END
> <DATABASE_ID>
FDB018002
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12C[C@@]3(CC1=C)[C@@]([H])(CC2)[C@@]12CC[C@]([H])(O)[C@](C)(C(=O)OC1)[C@@]2([H])[C@]3([H])C(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C26H36O10/c1-11-7-26-8-12(11)3-4-14(26)25-6-5-15(28)24(2,23(33)34-10-25)20(25)16(26)21(32)36-22-19(31)18(30)17(29)13(9-27)35-22/h12-20,22,27-31H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,24+,25-,26+/m1/s1
> <INCHI_KEY>
BQKJRWQLMRWZET-ZOZQERSZSA-N
> <FORMULA>
C26H36O10
> <MOLECULAR_WEIGHT>
508.558
> <EXACT_MASS>
508.230847372
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
49.313841553552585
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9S,10S,11R,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate
> <ALOGPS_LOGP>
-0.16
> <JCHEM_LOGP>
-0.5291725796666662
> <ALOGPS_LOGS>
-2.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.17364134887185
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19375096812891
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792423472
> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996
> <JCHEM_REFRACTIVITY>
121.23169999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9S,10S,11R,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018002
> <GENERIC_NAME>
Gibberellin A37 glucosyl ester
$$$$