Mrv1652309192122152D
46 46 0 0 1 0 999 V2000
5.3068 -2.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -3.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 -3.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -4.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -5.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -6.2519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2598 -6.7368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0444 -6.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 -7.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 -7.5214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6949 -8.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 -6.7368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1403 -6.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 -5.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 -5.4199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5710 -5.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0126 -4.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2280 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 -3.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2718 -3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 -2.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0213 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 -2.5394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4502 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1647 -2.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8791 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8791 -3.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5936 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3081 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0226 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7370 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4515 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1660 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8804 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5949 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3094 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0239 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7383 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4528 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1673 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4528 -3.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 -1.7144 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 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 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 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 1 0 0 0 0
1 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 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
43 44 1 0 0 0 0
43 45 1 0 0 0 0
27 46 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0298996
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C38H68O8/c1-4-5-15-21-31(39)25-26-34-33(35(41)27-36(34)42)22-17-13-14-19-24-38(44)46-29-32(40)28-45-37(43)23-18-12-10-8-6-7-9-11-16-20-30(2)3/h13,17,25-26,30-36,39-42H,4-12,14-16,18-24,27-29H2,1-3H3/b17-13+,26-25+/t31-,32-,33+,34+,35-,36+/m0/s1
> <INCHI_KEY>
XGEDPFNZDFZUFA-CHDVLYBXSA-N
> <FORMULA>
C38H68O8
> <MOLECULAR_WEIGHT>
652.954
> <EXACT_MASS>
652.49141915
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
80.72700676280118
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl 13-methyltetradecanoate
> <ALOGPS_LOGP>
6.73
> <JCHEM_LOGP>
7.755447188
> <ALOGPS_LOGS>
-5.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.556461983042261
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577760466400814
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263114934032763
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
186.4326
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.94e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl 13-methyltetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$