Mrv1652309092222272D
37 41 0 0 1 0 999 V2000
3.1508 0.8481 0.0000 H 0 0 0 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
3.9629 0.9934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3228 1.7357 0.0000 C 0 0 0 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
2.0584 -0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 0.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4023 -0.5585 0.0000 H 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 2 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 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 1 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 2 0 0 0 0 0 0 0 0 0
1.8069 1.3336 0.0000 H 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 0 0 0 0 0 0 0 0 0 0
-2.2537 0.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7855 1.2383 0.0000 C 0 0 1 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
-3.0370 2.6449 0.0000 O 0 0 0 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
-1.4128 2.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1613 1.5287 0.0000 C 0 0 1 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
-3.5976 1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 1.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 0.3171 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 1 0 0 0
5 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 1 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
11 13 1 0 0 0 0
2 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
11 23 1 0 0 0 0
17 23 1 0 0 0 0
23 24 1 1 0 0 0
20 25 1 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 1 0 0 0
29 31 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
26 33 1 0 0 0 0
33 34 1 1 0 0 0
28 35 1 6 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341226
> <DATABASE_NAME>
hmdb
> <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@]12[H])OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H38O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h11-21,23,25-28H,2-10H2,1H3,(H,29,30)/t11-,12-,13+,14-,15-,16+,17+,18+,19+,20-,21+,23?,24+/m1/s1
> <INCHI_KEY>
CZKNJUZKFSNGKH-IDWMMYORSA-N
> <FORMULA>
C24H38O8
> <MOLECULAR_WEIGHT>
454.56
> <EXACT_MASS>
454.256668184
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
49.51364931888933
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1R,2S,5R,7R,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_LOGP>
1.4531486033333332
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.227618835062206
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.54914792358432
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8837434105115557
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
112.43679999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1R,2S,5R,7R,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$