Mrv1652303302019482D
45 44 0 0 1 0 999 V2000
-13.0895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6315 10.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6315 10.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6605 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9170 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9461 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9170 8.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2316 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2025 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5171 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2025 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8026 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4881 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0882 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7736 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3737 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0591 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6592 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3447 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9448 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6302 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9157 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5158 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2012 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4868 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0869 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9435 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 8.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 7.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 2 0 0 0 0
17 15 1 0 0 0 0
16 18 1 4 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
37 35 1 0 0 0 0
37 36 1 0 0 0 0
38 33 1 0 0 0 0
39 34 1 0 0 0 0
40 35 1 0 0 0 0
41 38 2 0 0 0 0
42 39 2 0 0 0 0
43 36 1 0 0 0 0
43 38 1 0 0 0 0
37 44 1 1 0 0 0
44 39 1 0 0 0 0
37 45 1 1 0 0 0
M END
> <DATABASE_ID>
CDB000878
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,37,40H,3-13,15,17-36H2,1-2H3/t37-/m0/s1
> <INCHI_KEY>
YJORXFQCYXMMHL-QNGWXLTQSA-N
> <FORMULA>
C39H74O5
> <MOLECULAR_WEIGHT>
623.0019
> <EXACT_MASS>
622.553625478
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
118
> <JCHEM_AVERAGE_POLARIZABILITY>
82.52382425706543
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadec-11-enoate
> <ALOGPS_LOGP>
10.34
> <JCHEM_LOGP>
13.41944678533333
> <ALOGPS_LOGS>
-7.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
187.21950000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.60e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadec-11-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000878
> <GENERIC_NAME>
DG(18:0/18:1(11Z)/0:0)
$$$$