1-(9Z-heptacosanoyl)-sn-glycerol MG(27:1(9Z)/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
   16.8916   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1775   -5.3710    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  2  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
 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>
YMDB13406

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@](O)(CO)COC(=O)CCCCCCC\C=C/CCCCCCCCCCCCCCCCC

> <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/h18-19,29,31-32H,2-17,20-28H2,1H3/b19-18-/t29-/m1/s1

> <INCHI_KEY>
PGJCCXKQIMSBIG-CUNTYZFUSA-N

> <FORMULA>
C30H58O4

> <MOLECULAR_WEIGHT>
482.79

> <EXACT_MASS>
482.433510348

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.30497173735989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl (9Z)-heptacos-9-enoate

> <ALOGPS_LOGP>
9.47

> <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 (9Z)-heptacos-9-enoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB13406

> <GENERIC_NAME>
MG(27:1(9Z/0:0)/0:0/0:0)

$$$$