Mrv1652309192117382D
44 44 0 0 1 0 999 V2000
6.0409 -0.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 0.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.8646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7070 -2.3495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4916 -2.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6271 -3.1341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1421 -3.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 -2.3495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4125 -2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 -1.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 -1.0326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9817 -1.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5402 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3248 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4963 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2809 1.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4525 1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4698 -0.6271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4698 0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1843 0.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1843 -1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8987 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8987 0.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6132 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3277 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0422 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7566 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4711 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1856 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9000 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6145 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3290 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0435 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3290 -1.8646 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 2 0 0 0 0
8 10 1 0 0 0 0
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
11 17 1 0 0 0 0
17 18 1 6 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 1 0 0 0
20 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
25 26 1 0 0 0 0
1 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
28 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 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>
HMDB0298367
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C35H62O9/c1-4-5-10-16-27(37)20-21-30-31(33(40)23-32(30)39)22-28(38)17-13-14-18-34(41)43-25-29(24-36)44-35(42)19-12-9-7-6-8-11-15-26(2)3/h20-21,26-27,29-33,36-37,39-40H,4-19,22-25H2,1-3H3/b21-20+/t27-,29-,30+,31+,32+,33-/m0/s1
> <INCHI_KEY>
ZMZDTVDMCIGYBU-TXDAANQWSA-N
> <FORMULA>
C35H62O9
> <MOLECULAR_WEIGHT>
626.872
> <EXACT_MASS>
626.439383576
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
106
> <JCHEM_AVERAGE_POLARIZABILITY>
74.64433637317805
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-hydroxypropan-2-yl 10-methylundecanoate
> <ALOGPS_LOGP>
4.79
> <JCHEM_LOGP>
5.604445124333332
> <ALOGPS_LOGS>
-5.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.756330443947338
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.240851878976375
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263107315335632
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
172.15439999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.85e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-hydroxypropan-2-yl 10-methylundecanoate
> <JCHEM_VEBER_RULE>
0
$$$$