Mrv0541 02241201162D          

 40 39  0  0  1  0            999 V2000
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   14.4975   -3.4444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8223   -3.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8477   -3.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9707   -4.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5228   -3.0547    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.1331   -2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9126   -3.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1979   -2.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0852   -4.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2562   -4.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2562   -5.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3548   -2.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3964   -2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5255   -4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8284   -4.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0977   -4.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4007   -4.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700   -4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9729   -4.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452   -4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -4.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867   -4.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3921   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8210   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5355   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2499   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9644   -3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1079   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -3.4286    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
  2  5  1  6  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  2 10  1  1  0  0  0
 12 11  2  0  0  0  0
  5 11  1  0  0  0  0
 13  3  1  6  0  0  0
  3 14  1  1  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
  3 38  1  0  0  0  0
 39 26  1  0  0  0  0
 40 39  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010699

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@]([H])(O)[C@]([H])(COP(=O)(O)O)NC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1

> <INCHI_KEY>
KXEMZGPJXBKYJP-VARSQMIESA-N

> <FORMULA>
C30H60NO6P

> <MOLECULAR_WEIGHT>
561.7743

> <EXACT_MASS>
561.415825169

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.41671224301766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
8.801690232148712

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.53576421657912

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.528373897312878

> <JCHEM_PKA_STRONGEST_BASIC>
0.0006800844954952812

> <JCHEM_POLAR_SURFACE_AREA>
116.09000000000002

> <JCHEM_REFRACTIVITY>
158.2446

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010699

> <GENERIC_NAME>
CerP(d18:1/12:0)

$$$$