Mrv1652303302020062D
64 63 0 0 1 0 999 V2000
6.9333 -16.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 -17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2446 -17.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7363 -17.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5558 -17.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0476 -18.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8671 -18.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3589 -18.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1784 -18.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6701 -19.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4897 -19.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9814 -19.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8010 -19.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2927 -20.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1123 -20.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6040 -21.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4236 -21.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9153 -21.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5875 -22.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7349 -21.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2266 -22.2575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0461 -22.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3740 -21.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1935 -21.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6852 -21.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5213 -20.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3409 -20.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6687 -19.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4883 -19.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8161 -18.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6356 -18.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9635 -17.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7830 -17.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1108 -17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9304 -17.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4221 -17.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2417 -17.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7334 -18.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5530 -18.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0447 -18.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8643 -18.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3560 -19.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8988 -23.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0792 -23.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7514 -23.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2431 -24.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9318 -23.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6040 -24.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7845 -24.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4566 -25.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6371 -25.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3093 -26.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4897 -26.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1619 -27.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3423 -27.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0145 -28.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5062 -28.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1784 -29.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6701 -30.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3423 -30.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8341 -31.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5062 -32.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9980 -33.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5544 -21.5004 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
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 2 0 0 0 0
18 20 1 0 0 0 0
21 20 1 6 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 2 0 0 0 0
24 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
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
35 34 1 4 0 0 0
35 36 2 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
21 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 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
51 52 1 0 0 0 0
52 53 1 0 0 0 0
54 53 1 4 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
57 56 1 4 0 0 0
57 58 2 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
21 64 1 1 0 0 0
M END
> <DATABASE_ID>
CDB001135
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H104O6/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/h16,19-20,23,25,28,54H,4-15,17-18,21-22,24,26-27,29-53H2,1-3H3/t54-/m0/s1
> <INCHI_KEY>
IBHXNCOURWRZLX-XSMLMOGHSA-N
> <FORMULA>
C57H104O6
> <MOLECULAR_WEIGHT>
885.4321
> <EXACT_MASS>
884.78329106
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
119.35787076247627
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-(octadec-11-enoyloxy)-2-(octadecanoyloxy)propyl octadeca-9,12-dienoate
> <ALOGPS_LOGP>
10.83
> <JCHEM_LOGP>
20.505794704333333
> <ALOGPS_LOGS>
-8.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
272.2461
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.27e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(octadec-11-enoyloxy)-2-(octadecanoyloxy)propyl octadeca-9,12-dienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB001135
> <GENERIC_NAME>
TG(18:1(11Z)/18:0/18:2(9Z,12Z))[iso6]
$$$$