Mrv0541 02231220512D
33 37 0 0 1 0 999 V2000
4.3228 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 -0.1684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4311 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6190 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 0.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8705 0.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6826 0.6076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3340 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 0.6509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7875 -0.1416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2939 -0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7927 0.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4235 0.3994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1994 0.6797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8301 0.1479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6849 -0.6642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9089 -0.9445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2782 -0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7637 -1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9878 -2.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3944 -2.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3156 -1.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6060 0.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3446 1.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
2 10 1 0 0 0 0
10 11 1 6 0 0 0
9 12 1 1 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
13 18 1 0 0 0 0
17 19 1 1 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
16 22 1 6 0 0 0
15 23 1 1 0 0 0
14 24 1 6 0 0 0
6 25 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
5 28 1 6 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
27 32 1 0 0 0 0
31 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB024069
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@H]2O
> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
> <INCHI_KEY>
FQYGGFDZJFIDPU-JRSYHJKYSA-N
> <FORMULA>
C24H32O9
> <MOLECULAR_WEIGHT>
464.5055
> <EXACT_MASS>
464.204632622
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
48.42230571826707
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.03
> <JCHEM_LOGP>
1.220036613666667
> <ALOGPS_LOGS>
-2.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.321463239537326
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.457276818780923
> <JCHEM_PKA_STRONGEST_BASIC>
-3.346062051897775
> <JCHEM_POLAR_SURFACE_AREA>
156.91
> <JCHEM_REFRACTIVITY>
113.5469
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024069
> <GENERIC_NAME>
Estriol-16-glucuronide
$$$$