Mrv0541 02241211592D
46 51 0 0 0 0 999 V2000
1.4293 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1835 -2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 -1.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -2.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 -2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0577 -2.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -0.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 0.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2866 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2866 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 -1.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2866 0.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 2.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -0.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0016 0.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 -1.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 32 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 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
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
15 16 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 25 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 28 1 0 0 0 0
27 35 1 0 0 0 0
28 29 2 0 0 0 0
28 38 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 38 1 0 0 0 0
32 46 1 0 0 0 0
33 34 1 0 0 0 0
33 41 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 44 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015916
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)
> <INCHI_KEY>
NUSHOJSYOLRGAX-UHFFFAOYSA-N
> <FORMULA>
C36H54O10
> <MOLECULAR_WEIGHT>
646.808
> <EXACT_MASS>
646.371697948
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
71.08422769218988
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
4.25
> <JCHEM_LOGP>
4.177348672333332
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.765504211473255
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4231530809617134
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864996532683465
> <JCHEM_POLAR_SURFACE_AREA>
170.82
> <JCHEM_REFRACTIVITY>
166.69700000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015916
> <GENERIC_NAME>
Gypsogenin 3-O-b-D-glucuronide
$$$$