Mrv1652309192105332D
53 53 0 0 1 0 999 V2000
-5.6081 -8.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3226 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3226 -7.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0371 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7515 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4660 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1805 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8949 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6094 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3239 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0384 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7528 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4673 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1818 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8962 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6107 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3252 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0397 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7541 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4686 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.1831 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.8975 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.6120 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3265 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -8.2762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4647 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 -8.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 -7.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3213 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6068 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 -8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 -7.0387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5836 -6.5537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7990 -6.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8386 -5.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 -5.7691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1485 -5.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9185 -6.5537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7031 -6.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8746 -7.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6593 -7.8706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8308 -8.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2724 -7.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 -7.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6701 -7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4547 -7.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0678 -6.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -9.1012 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
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
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
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 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 2 0 0 0 0
35 36 1 0 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 0 0 0 0
37 43 1 0 0 0 0
43 44 1 6 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
26 53 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0296709
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H82O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(50)52-36-39(47)37-53-45(51)32-28-24-23-26-30-40-41(43(49)35-42(40)48)34-33-38(46)29-25-6-4-2/h23,26,33-34,38-43,46-49H,3-22,24-25,27-32,35-37H2,1-2H3/b26-23+,34-33+/t38-,39+,40+,41+,42-,43+/m0/s1
> <INCHI_KEY>
JZAPPECPYJXIDI-DRBHOACKSA-N
> <FORMULA>
C45H82O8
> <MOLECULAR_WEIGHT>
751.143
> <EXACT_MASS>
750.6009696
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
96.02520543724222
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-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 docosanoate
> <ALOGPS_LOGP>
8.60
> <JCHEM_LOGP>
11.024977411666669
> <ALOGPS_LOGS>
-6.64
> <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>
218.69200000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.74e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-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 docosanoate
> <JCHEM_VEBER_RULE>
0
$$$$