Mrv1652303302020072D
64 63 0 0 1 0 999 V2000
-15.2090 7.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5980 8.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8124 8.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2014 8.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4158 8.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8048 8.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0192 8.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4082 9.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6227 8.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4481 8.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6625 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0515 8.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2659 8.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6549 8.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8693 8.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2583 9.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4727 8.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 9.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0363 10.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0762 9.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 8.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1160 8.0104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5050 8.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 8.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1084 8.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 9.6734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 8.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2882 9.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 8.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 9.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 9.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6449 8.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 7.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5975 6.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7720 5.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5576 5.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7322 4.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 4.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1288 4.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9143 4.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5254 5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3109 4.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9414 7.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 6.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3380 6.9017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3779 5.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 5.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 4.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4253 3.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2507 3.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 2.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6872 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2982 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1236 0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7346 -0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5600 -0.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 -2.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 -3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8542 -3.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 -4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3304 7.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 0 0 0 0
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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
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25 26 2 0 0 0 0
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27 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
31 32 1 0 0 0 0
32 33 1 0 0 0 0
34 33 1 4 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
37 36 1 4 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
40 39 1 4 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
22 44 1 6 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
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57 56 1 4 0 0 0
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60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
22 64 1 1 0 0 0
M END
> <DATABASE_ID>
FDB027641
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-30,54H,4-6,8-9,11-15,22-24,31-53H2,1-3H3/t54-/m0/s1
> <INCHI_KEY>
NGPHUAVENUDDAO-XSMLMOGHSA-N
> <FORMULA>
C57H96O6
> <MOLECULAR_WEIGHT>
877.3685
> <EXACT_MASS>
876.720690804
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
113.14372406172244
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propyl octadeca-9,12,15-trienoate
> <ALOGPS_LOGP>
10.50
> <JCHEM_LOGP>
19.058108077666667
> <ALOGPS_LOGS>
-8.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
276.71250000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.37e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propyl octadeca-9,12,15-trienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027641
> <GENERIC_NAME>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso3]
$$$$