Mrv1652309182120392D
48 48 0 0 1 0 999 V2000
7.1008 -16.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2969 -16.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0558 -17.7686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7342 -16.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9304 -16.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3677 -15.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 -16.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 -16.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 -17.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9562 -16.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 -16.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 -16.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 -16.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7769 -15.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 -15.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 -15.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5099 -14.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6635 -17.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4673 -17.2117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0300 -17.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8338 -17.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0750 -16.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8788 -16.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5123 -16.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7535 -15.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5573 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7985 -14.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6023 -14.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1650 -14.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9688 -14.7056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2100 -13.9166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6473 -13.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0138 -13.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5765 -14.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3804 -14.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3354 -15.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5315 -15.3089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2904 -16.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4865 -16.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2454 -17.0725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4415 -17.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8081 -17.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5669 -18.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1296 -19.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8884 -19.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4511 -20.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7085 -16.4227 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
1 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 2 0 0 0 0
23 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 2 0 0 0 0
29 30 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
31 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 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
20 48 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0295477
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H70O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-37(43)46-30-33(41)31-47-38(44)26-22-18-17-20-24-34-35(42)29-39(45)48-36(34)28-27-32(40)23-19-6-4-2/h17,20,27-28,32-36,39-42,45H,3-16,18-19,21-26,29-31H2,1-2H3/b20-17-,28-27+/t32-,33+,34-,35-,36+,39?/m0/s1
> <INCHI_KEY>
XDMYIQZAOARTPM-NTYLZSPESA-N
> <FORMULA>
C39H70O9
> <MOLECULAR_WEIGHT>
682.98
> <EXACT_MASS>
682.501983834
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
118
> <JCHEM_AVERAGE_POLARIZABILITY>
83.22147832739144
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl hexadecanoate
> <ALOGPS_LOGP>
6.93
> <JCHEM_LOGP>
8.669495745999999
> <ALOGPS_LOGS>
-5.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.603893099186966
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.348172390836556
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556
> <JCHEM_POLAR_SURFACE_AREA>
142.75
> <JCHEM_REFRACTIVITY>
191.79970000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.02e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$