Mrv1652309202106082D
49 49 0 0 1 0 999 V2000
10.4274 -18.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7129 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7129 -17.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9985 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2840 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5695 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8551 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1406 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4261 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5682 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4248 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0041 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1475 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 -19.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1419 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8564 -18.3962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8564 -19.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5708 -19.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5708 -17.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2853 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2853 -19.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9998 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7142 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4287 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4287 -17.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1432 -16.7462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2294 -15.9257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6163 -15.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0364 -15.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4489 -16.4686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2694 -16.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8969 -17.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0684 -17.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4553 -18.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6268 -19.2477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0137 -19.7997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4114 -19.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5830 -20.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3676 -20.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5391 -21.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3237 -21.6265 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
1 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
24 27 1 1 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 2 0 0 0 0
32 33 1 0 0 0 0
34 33 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
34 40 1 0 0 0 0
40 41 1 6 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 1 0 0 0
43 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
48 49 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0300058
> <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)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C41H74O8/c1-4-5-18-24-34(43)28-29-37-36(38(44)30-39(37)45)25-21-22-27-41(47)49-35(31-42)32-48-40(46)26-20-17-15-13-11-9-7-6-8-10-12-14-16-19-23-33(2)3/h21-22,28-29,33-39,42-45H,4-20,23-27,30-32H2,1-3H3/b22-21-,29-28+/t34-,35+,36+,37-,38+,39-/m1/s1
> <INCHI_KEY>
IQDVNGXIWIJFPW-GZTWFMJESA-N
> <FORMULA>
C41H74O8
> <MOLECULAR_WEIGHT>
695.035
> <EXACT_MASS>
694.538369343
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
123
> <JCHEM_AVERAGE_POLARIZABILITY>
87.2133961530957
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropyl 18-methylnonadecanoate
> <ALOGPS_LOGP>
7.68
> <JCHEM_LOGP>
9.089153183000004
> <ALOGPS_LOGS>
-6.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759559932452326
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243665496537407
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263117096474606
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
200.2356
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.25e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropyl 18-methylnonadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$