Mrv0541 02241200512D
37 41 0 0 1 0 999 V2000
21.6239 -3.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1377 -6.7773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4281 -5.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7056 -7.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2799 -6.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2862 -5.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0054 -3.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4344 -3.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1580 -5.0842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.8725 -5.4966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4073 -5.5022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.5870 -5.0842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.5870 -4.2592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4006 -6.3616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1580 -4.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8725 -3.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8857 -6.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3675 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1448 -6.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3675 -4.0078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.6426 -5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8490 -4.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6290 -6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4136 -4.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5870 -3.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8606 -5.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8537 -6.3676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4248 -6.3621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7088 -6.7718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9959 -6.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7152 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9991 -5.5316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7183 -4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2015 -5.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8774 -4.6464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6611 -5.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4033 -7.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20 1 1 1 0 0 0
27 2 1 6 0 0 0
28 2 1 6 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
29 4 1 6 0 0 0
5 30 1 0 0 0 0
32 6 1 6 0 0 0
7 33 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 6 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 35 1 1 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 24 1 1 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 6 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 25 1 1 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 37 1 6 0 0 0
15 16 1 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
20 22 1 0 0 0 0
21 26 1 0 0 0 0
23 27 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 32 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB027491
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@H]1OC([C@@H](O)C(O)[C@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18?,19-,20+,21?,23-,24-,25-/m0/s1
> <INCHI_KEY>
GYNWSIBKBBWJJW-YMRFBRODSA-N
> <FORMULA>
C25H40O8
> <MOLECULAR_WEIGHT>
468.5803
> <EXACT_MASS>
468.272318256
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
51.31657490366838
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.77
> <JCHEM_LOGP>
1.753195723333332
> <ALOGPS_LOGS>
-3.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.227618832093913
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672635320811467
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8837467759708947
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
116.91189999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.48e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-α-androstanediol glucuronide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027491
> <GENERIC_NAME>
3-alpha-Androstanediol glucuronide
$$$$