Mrv1652309192120422D
44 44 0 0 1 0 999 V2000
2.8859 -2.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 -3.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 -3.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -3.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -4.4998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6954 -4.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -5.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 -5.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8694 -6.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 -4.9847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4241 -4.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 -3.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3802 -3.6678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9933 -4.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 -2.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 -2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2925 -1.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 -2.0248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3148 -1.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 -0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 -2.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7438 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7438 -1.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4582 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1727 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8872 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6016 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3161 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0306 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7451 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4595 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1740 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8885 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6029 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3174 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6029 -3.2623 0.0000 C 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 2 0 0 0 0
8 9 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 1 6 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 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
1 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
26 29 1 6 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0298790
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)C)C=CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C37H62O7/c1-4-5-14-21-32(39)25-26-34-31(24-27-35(34)40)20-16-12-13-17-22-36(41)43-29-33(28-38)44-37(42)23-18-11-9-7-6-8-10-15-19-30(2)3/h12,16,24-27,30-34,38-39H,4-11,13-15,17-23,28-29H2,1-3H3/b16-12-,26-25+/t31-,32-,33-,34+/m0/s1
> <INCHI_KEY>
XTBONADXUHZTOC-NYJSVNCASA-N
> <FORMULA>
C37H62O7
> <MOLECULAR_WEIGHT>
618.896
> <EXACT_MASS>
618.449554336
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
106
> <JCHEM_AVERAGE_POLARIZABILITY>
75.25714140901854
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propan-2-yl 12-methyltridecanoate
> <ALOGPS_LOGP>
7.28
> <JCHEM_LOGP>
9.075775069333336
> <ALOGPS_LOGS>
-6.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.999950628531664
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.576137970306391
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972555717105954
> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002
> <JCHEM_REFRACTIVITY>
180.4508
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.29e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propan-2-yl 12-methyltridecanoate
> <JCHEM_VEBER_RULE>
0
$$$$