Mrv0541 02241204022D          

 54 53  0  0  1  0            999 V2000
   24.4273   -4.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6851   -5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0100   -6.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3349   -5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3602   -6.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6597   -6.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4832   -7.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0353   -5.9021    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.6456   -5.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4251   -6.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7105   -5.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3855   -5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0607   -5.5123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5978   -7.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7515   -4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3997   -5.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7515   -3.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9022   -5.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7992   -5.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136   -6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   -5.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9426   -5.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6571   -6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716   -5.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0861   -5.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8005   -6.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5150   -5.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2295   -5.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9439   -6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6584   -5.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3729   -6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0874   -5.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019   -6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5163   -5.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2308   -6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9453   -5.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9453   -5.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662   -7.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806   -7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951   -7.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096   -7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6240   -7.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385   -7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0530   -7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7674   -7.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4819   -7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1964   -7.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9109   -7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6253   -7.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3398   -7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0543   -7.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7687   -7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7687   -8.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  3  7  1  6  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  3 14  1  1  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13  1  1  6  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  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  2  0  0  0  0
  6 36  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53  7  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012410

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,36-37H,3-4,6,8-10,12,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,16-14-,18-17-/t36-,37+/m1/s1

> <INCHI_KEY>
LHTUAQKPVMSBIN-QUQIOBLVSA-N

> <FORMULA>
C40H70NO10P

> <MOLECULAR_WEIGHT>
755.9583

> <EXACT_MASS>
755.473733977

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
86.30737825433779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
8.93495746889927

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787528

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
210.50220000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012410

> <GENERIC_NAME>
PS(18:3(9Z,12Z,15Z)/16:1(9Z))

$$$$