Mrv1652309192117032D
56 56 0 0 1 0 999 V2000
12.0044 -23.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2900 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2900 -22.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5755 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8610 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1465 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4321 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7176 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0031 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2887 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5742 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8597 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1452 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0018 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2874 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8561 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9995 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7139 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7139 -24.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1429 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7189 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4334 -23.4030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4334 -24.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1478 -24.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1478 -22.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8623 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8623 -24.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5768 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2912 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0057 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7202 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4347 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1491 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8636 -22.9905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9498 -22.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3367 -21.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7568 -21.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1693 -22.7130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.9898 -22.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6173 -23.3261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.7888 -24.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1757 -24.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3472 -25.4921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7341 -26.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1319 -25.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3034 -26.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0880 -26.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2595 -27.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0442 -27.8708 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
21 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
24 26 1 0 0 0 0
26 27 1 0 0 0 0
1 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 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
41 40 1 1 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
41 47 1 0 0 0 0
47 48 1 6 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 6 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0298286
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C48H88O8/c1-4-6-25-31-41(50)35-36-44-43(45(51)37-46(44)52)32-27-23-24-29-34-48(54)56-42(38-49)39-55-47(53)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-40(3)5-2/h35-36,40-44,46,49-50,52H,4-34,37-39H2,1-3H3/b36-35+/t40?,41-,42-,43+,44+,46+/m0/s1
> <INCHI_KEY>
JICXJJPDMUDAGB-RDVSYPOISA-N
> <FORMULA>
C48H88O8
> <MOLECULAR_WEIGHT>
793.224
> <EXACT_MASS>
792.647919794
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
102.25523521726532
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl 22-methyltetracosanoate
> <ALOGPS_LOGP>
8.98
> <JCHEM_LOGP>
13.177271214333334
> <ALOGPS_LOGS>
-7.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.93257044129447
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.325071103696779
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263137481771137
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
230.29040000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.90e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl 22-methyltetracosanoate
> <JCHEM_VEBER_RULE>
0
$$$$