Mrv0541 02241200522D
39 44 0 0 1 0 999 V2000
18.7189 -4.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9604 -3.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2296 -7.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9636 -3.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6051 -3.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5323 -5.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7894 -7.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3720 -7.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3948 -5.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1264 -4.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5551 -4.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9987 -4.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2665 -5.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7478 -5.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9769 -5.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5117 -5.8377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.1517 -4.6102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0497 -4.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8189 -4.7652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.4965 -6.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4149 -6.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5409 -4.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9815 -6.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0755 -5.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2364 -7.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7517 -5.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7203 -7.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4907 -4.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9654 -5.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9496 -6.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3016 -4.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1223 -4.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5209 -6.6678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8007 -7.0703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0921 -6.6479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8236 -5.4204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1035 -5.8231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8350 -4.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5155 -4.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 30 1 0 0 0 0
33 3 1 1 0 0 0
4 31 2 0 0 0 0
5 32 1 0 0 0 0
6 33 1 0 0 0 0
6 36 1 0 0 0 0
34 7 1 6 0 0 0
35 8 1 6 0 0 0
37 9 1 6 0 0 0
10 38 1 0 0 0 0
11 38 2 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
16 28 1 1 0 0 0
17 18 1 0 0 0 0
17 39 1 6 0 0 0
19 24 1 0 0 0 0
19 31 1 1 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 37 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 1 0 0 0
M END
> <DATABASE_ID>
FDB027509
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC3(C(O)O1)C(CC[C@@H]3C(=O)CO)C1CCC3CC(CC[C@]3(C)C21)O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C27H40O11/c1-26-7-6-12(36-24-21(32)19(30)20(31)22(38-24)23(33)34)8-11(26)2-3-13-14-4-5-15(16(29)10-28)27(14)9-17(18(13)26)37-25(27)35/h11-15,17-22,24-25,28,30-32,35H,2-10H2,1H3,(H,33,34)/t11?,12?,13?,14?,15-,17+,18?,19-,20+,21-,22+,24-,25?,26+,27?/m1/s1
> <INCHI_KEY>
CGIURIOFMWUPSV-RUQPETGGSA-N
> <FORMULA>
C27H40O11
> <MOLECULAR_WEIGHT>
540.5999
> <EXACT_MASS>
540.257062122
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
56.190935470557065
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴]nonadecan-11-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.06
> <JCHEM_LOGP>
-0.07292754266666769
> <ALOGPS_LOGS>
-2.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.741194154970128
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.467244141237451
> <JCHEM_PKA_STRONGEST_BASIC>
-3.295415296838816
> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998
> <JCHEM_REFRACTIVITY>
127.77659999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.49e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴]nonadecan-11-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027509
> <GENERIC_NAME>
Tetrahydroaldosterone-3-glucuronide
$$$$