Mrv1652309182122082D
49 49 0 0 1 0 999 V2000
7.8060 -18.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0080 -18.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7904 -19.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4277 -17.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6297 -17.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0494 -17.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 -17.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 -18.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2358 -18.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -18.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 -18.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2771 -17.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4791 -17.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 -17.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8992 -17.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 -16.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 -17.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 -16.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3864 -18.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1843 -18.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7647 -19.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5627 -18.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7803 -18.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5783 -17.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2000 -17.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4176 -16.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2156 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4332 -15.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2312 -15.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8115 -16.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6095 -15.8718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8271 -15.0760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2468 -14.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6251 -14.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2055 -15.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0034 -15.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9878 -16.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1898 -16.4581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9722 -17.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1742 -17.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9566 -18.2591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1586 -18.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5370 -18.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3193 -19.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8997 -20.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6820 -21.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2624 -21.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4020 -17.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
1 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
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 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 2 0 0 0 0
30 31 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
32 39 1 0 0 0 0
39 40 1 6 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
21 49 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0295685
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H72O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-38(44)47-31-34(42)32-48-39(45)27-23-19-18-21-25-35-36(43)30-40(46)49-37(35)29-28-33(41)24-20-6-4-2/h18,21,28-29,33-37,40-43,46H,3-17,19-20,22-27,30-32H2,1-2H3/b21-18-,29-28+/t33-,34+,35-,36-,37+,40?/m0/s1
> <INCHI_KEY>
AFFPHDWHPBDWTM-DIGSJSFASA-N
> <FORMULA>
C40H72O9
> <MOLECULAR_WEIGHT>
697.007
> <EXACT_MASS>
696.517633898
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
121
> <JCHEM_AVERAGE_POLARIZABILITY>
85.37426671602853
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl heptadecanoate
> <ALOGPS_LOGP>
7.21
> <JCHEM_LOGP>
9.114064410999998
> <ALOGPS_LOGS>
-5.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.603893099186966
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.348172390836556
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556
> <JCHEM_POLAR_SURFACE_AREA>
142.75
> <JCHEM_REFRACTIVITY>
196.40070000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.79e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl heptadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$