Mrv1652303302020252D
28 27 0 0 1 0 999 V2000
0.4748 9.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 9.2881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1285 10.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5837 8.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 9.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 8.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6539 9.4768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4166 9.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 8.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0703 9.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 9.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4867 9.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2494 9.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9032 10.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6658 9.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3196 10.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0823 9.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7360 10.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4987 10.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6076 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9539 8.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0629 7.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8256 7.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4793 8.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2420 7.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8957 8.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6584 8.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3121 8.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 6 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 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 2 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
M END
> <DATABASE_ID>
CDB001422
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](O)(CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h7-8,22,24-25H,2-6,9-21H2,1H3/b8-7-/t22-/m0/s1
> <INCHI_KEY>
TXJXNIYTSWYXRH-RHVSLNNASA-N
> <FORMULA>
C23H44O4
> <MOLECULAR_WEIGHT>
384.601
> <EXACT_MASS>
384.323959897
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
49.37035284942611
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (13Z)-icos-13-enoate
> <ALOGPS_LOGP>
7.25
> <JCHEM_LOGP>
6.498392883000001
> <ALOGPS_LOGS>
-5.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.561713304317518
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082
> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288
> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999
> <JCHEM_REFRACTIVITY>
113.6281
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.62e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (13Z)-icos-13-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB001422
> <GENERIC_NAME>
MG(20:1(13Z)/0:0/0:0)
$$$$