1-docosanoyl-2-(11Z-eicosenoyl)-3-(11Z-octadecenoyl)-sn-glycerol TG(22:0/20:1(11Z)/18:1(11Z))
Mrv1652303302022012D
70 69 0 0 1 0 999 V2000
24.1443 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2219 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1442 -5.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2606 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4330 -8.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9384 -8.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7156 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0015 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2873 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5732 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8591 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1450 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4308 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7167 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0025 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2884 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5742 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8601 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1460 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4318 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7177 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0036 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2894 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5753 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8611 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1470 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4329 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7185 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7185 -9.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0044 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2902 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5761 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8620 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1478 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4337 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7196 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0054 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2913 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5771 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7521 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0380 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3239 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6097 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8956 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1814 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4673 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7531 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0390 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5462 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5462 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8320 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1179 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4038 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6897 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9755 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2614 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5472 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8331 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1189 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4048 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5798 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8657 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1515 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4374 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7232 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0091 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2950 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
4 8 1 0 0 0 0
5 3 1 0 0 0 0
8 9 2 0 0 0 0
8 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
25 26 1 0 0 0 0
26 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
31 6 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 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 2 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
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 5 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
M END
> <DATABASE_ID>
CDB002797
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h21,24,26,29,60H,4-20,22-23,25,27-28,30-59H2,1-3H3/b24-21-,29-26-/t60-/m1/s1
> <INCHI_KEY>
CFOWRVBCJCEHTO-NYLLBKPFSA-N
> <FORMULA>
C63H118O6
> <MOLECULAR_WEIGHT>
971.631
> <EXACT_MASS>
970.89284152
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
187
> <JCHEM_AVERAGE_POLARIZABILITY>
132.06073869511874
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl docosanoate
> <ALOGPS_LOGP>
10.74
> <JCHEM_LOGP>
23.535128350999997
> <ALOGPS_LOGS>
-8.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
298.73549999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
60
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.28e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl docosanoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB002797
> <GENERIC_NAME>
TG(22:0/20:1(11Z)/18:1(11Z))
$$$$