MG(27:0/0:0/0:0)
  Mrv1652309191822482D          

 35 34  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8586   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1445   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0021   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2880   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5739   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7174   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5750   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8609   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1468   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4327   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  4  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  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>
YMDB13404

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H60O4/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/h29,31-32H,2-28H2,1H3/t29-/m1/s1

> <INCHI_KEY>
UBPHNKCXZWAOFK-GDLZYMKVSA-N

> <FORMULA>
C30H60O4

> <MOLECULAR_WEIGHT>
484.806

> <EXACT_MASS>
484.449160412

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.92844602602295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl heptacosanoate

> <ALOGPS_LOGP>
9.59

> <JCHEM_LOGP>
9.972295194666666

> <ALOGPS_LOGS>
-7.11

> <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>
144.7185

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropyl heptacosanoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB13404

> <GENERIC_NAME>
MG(27:0/0:0/0:0)

$$$$