Mrv1652309192113202D
46 46 0 0 1 0 999 V2000
1.4569 -2.0248 0.0000 O 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
0.7425 -3.2623 0.0000 O 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 2 0 0 0 0 0 0 0 0 0
0.6954 -4.9847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4801 -4.7298 0.0000 O 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 1 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 2 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
2.1714 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -2.0248 0.0000 C 0 0 2 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 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 -3.2623 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
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
14.3174 -1.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0319 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7464 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -1.1998 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 2 0 0 0 0
6 7 1 0 0 0 0
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 1 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
8 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 6 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
1 24 1 0 0 0 0
24 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
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 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
44 45 1 0 0 0 0
25 46 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0297778
> <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/CC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C38H68O8/c1-4-6-15-21-31(39)25-26-34-33(35(41)27-36(34)42)22-18-19-24-38(44)46-29-32(40)28-45-37(43)23-17-14-12-10-8-7-9-11-13-16-20-30(3)5-2/h18-19,25-26,30-36,39-42H,4-17,20-24,27-29H2,1-3H3/b19-18-,26-25+/t30?,31-,32+,33+,34-,35+,36-/m1/s1
> <INCHI_KEY>
BPCKQXZSUGWPIB-UYTUVXNBSA-N
> <FORMULA>
C38H68O8
> <MOLECULAR_WEIGHT>
652.954
> <EXACT_MASS>
652.49141915
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
80.93187220265216
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-hydroxypropyl 14-methylhexadecanoate
> <ALOGPS_LOGP>
7.03
> <JCHEM_LOGP>
7.755447188
> <ALOGPS_LOGS>
-5.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.55646041483299
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577746238881982
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263116642838646
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
186.43260000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.03e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-hydroxypropyl 14-methylhexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$