Mrv1652309182122012D
48 48 0 0 1 0 999 V2000
-5.1035 -6.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8179 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8179 -7.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5324 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2469 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9613 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6758 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3903 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1048 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8192 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5337 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2482 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9626 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6771 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3916 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1061 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8205 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5350 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2495 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3890 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 -6.5390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6745 -5.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 -5.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 -6.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2456 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2456 -5.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5311 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8166 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1022 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6123 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 -6.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 -5.7140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3738 -5.2290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5892 -5.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 -4.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 -4.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9387 -3.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 -5.2290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4933 -5.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 -6.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 -6.5459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6210 -7.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0626 -5.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8472 -6.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4603 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2449 -5.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8580 -5.3997 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 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
21 24 1 6 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 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
31 32 1 0 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
33 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
M END
> <DATABASE_ID>
HMDB0295667
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=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/C40H72O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-39(45)47-32-34(31-41)48-40(46)27-23-19-18-21-25-35-36(38(44)30-37(35)43)29-28-33(42)24-20-6-4-2/h18,21,28-29,33-38,41-44H,3-17,19-20,22-27,30-32H2,1-2H3/b21-18+,29-28+/t33-,34-,35+,36+,37-,38+/m0/s1
> <INCHI_KEY>
DYFHRDAPVKYXNZ-BUURPQKBSA-N
> <FORMULA>
C40H72O8
> <MOLECULAR_WEIGHT>
681.008
> <EXACT_MASS>
680.522719278
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
120
> <JCHEM_AVERAGE_POLARIZABILITY>
84.51617014442208
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropyl heptadecanoate
> <ALOGPS_LOGP>
7.45
> <JCHEM_LOGP>
8.802134086666666
> <ALOGPS_LOGS>
-6.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759565621763862
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243672939710535
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263115438075015
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
195.687
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.57e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropyl heptadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$