1-(11Z-heptacosanoyl)-sn-glycerol MG(27:1(11Z)/0:0/0:0)
Mrv1652307071619222D
35 34 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
15.4633 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7492 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0351 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3210 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6068 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8927 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1785 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4644 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7502 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0361 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3220 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6079 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8937 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1796 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7513 -5.3710 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 2 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
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
34 35 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB13405
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](O)(CO)COC(=O)CCCCCCCCC\C=C/CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C30H58O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30(33)34-28-29(32)27-31/h16-17,29,31-32H,2-15,18-28H2,1H3/b17-16-/t29-/m1/s1
> <INCHI_KEY>
QZCLIZOMWUWXTL-SMYCTJQJSA-N
> <FORMULA>
C30H58O4
> <MOLECULAR_WEIGHT>
482.79
> <EXACT_MASS>
482.433510348
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
92
> <JCHEM_AVERAGE_POLARIZABILITY>
64.28454054088402
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl (11Z)-heptacos-11-enoate
> <ALOGPS_LOGP>
9.46
> <JCHEM_LOGP>
9.610373538000001
> <ALOGPS_LOGS>
-6.98
> <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>
145.8351
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropyl (11Z)-heptacos-11-enoate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB13405
> <GENERIC_NAME>
MG(27:1(11Z/0:0)/0:0/0:0)
$$$$