Mrv0541 02231220512D
34 38 0 0 1 0 999 V2000
4.3228 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 0.9934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4311 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6190 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 0.7029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8705 0.0722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6826 0.2174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3340 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 0.9666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2939 1.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 2.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 0.7528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2537 0.6076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7855 1.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5052 2.0142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6931 2.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1613 1.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4128 2.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 3.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9446 3.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0370 2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5340 -0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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 1 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 1 0 0 0
6 12 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
5 19 1 1 0 0 0
14 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
16 22 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
23 28 1 0 0 0 0
27 29 1 1 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
26 32 1 6 0 0 0
25 33 1 1 0 0 0
24 34 1 6 0 0 0
M END
> <DATABASE_ID>
FDB024068
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1
> <INCHI_KEY>
LLCPFVIBUZJITJ-GVEMAFOVSA-N
> <FORMULA>
C25H34O9
> <MOLECULAR_WEIGHT>
478.5321
> <EXACT_MASS>
478.220282686
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
50.64732264294992
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.51
> <JCHEM_LOGP>
1.6400365073333332
> <ALOGPS_LOGS>
-3.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.216689954580147
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1939828723338364
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8838729690610462
> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003
> <JCHEM_REFRACTIVITY>
118.37969999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024068
> <GENERIC_NAME>
2-Methoxy-estradiol-17beta-3-glucuronide
$$$$