Mrv0541 02241200522D
39 43 0 0 1 0 999 V2000
8.9806 -7.6505 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.1798 -4.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6934 -8.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2677 -7.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5654 -8.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3959 -6.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1428 -5.5476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1428 -6.3726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4283 -6.7851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9234 -5.2962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7138 -6.3726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9234 -6.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4283 -5.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4049 -5.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7138 -5.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4415 -7.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1428 -4.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9631 -6.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7007 -8.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9564 -7.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1984 -6.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1848 -8.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4164 -6.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4096 -7.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2170 -7.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4334 -5.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7712 -7.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0048 -3.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2423 -3.7976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.6548 -5.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4173 -3.7976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0048 -4.5121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4173 -5.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6548 -4.5121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2423 -5.2265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4798 -4.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6548 -3.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2423 -6.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4798 -5.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
10 2 1 1 0 0 0
3 24 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 1 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 6 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 1 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 27 1 6 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
16 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
31 28 1 6 0 0 0
29 31 1 0 0 0 0
29 34 1 0 0 0 0
32 2 1 1 0 0 0
35 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 6 0 0 0
29 37 1 1 0 0 0
38 30 1 0 0 0 0
39 30 2 0 0 0 0
M END
> <DATABASE_ID>
FDB027510
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3
> <INCHI_IDENTIFIER>
InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
> <INCHI_KEY>
VRMSCBRLZUCJBX-QXYWQCSFSA-N
> <FORMULA>
C24H32O11S
> <MOLECULAR_WEIGHT>
528.569
> <EXACT_MASS>
528.166532556
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
53.252132805695204
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.25
> <JCHEM_LOGP>
0.1555711541923268
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.627462206078711
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.746081858354322
> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499496639547
> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998
> <JCHEM_REFRACTIVITY>
122.1772
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027510
> <GENERIC_NAME>
17-beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)
$$$$