Mrv0541 02241201392D          

 51 50  0  0  1  0            999 V2000
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   18.7753   -6.7900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.1418   -6.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4088   -6.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2422   -7.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8250   -6.3955    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306   -5.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2195   -7.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5083   -6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1915   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8748   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3701   -7.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6917   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9747   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1065   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3894   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6838   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9667   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0974   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119   -7.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5277   -7.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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  2  6  1  6  0  0  0
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M  END
> <DATABASE_ID>
BMDB0011441

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO\C=C/CCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33,36,40H,3-16,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b19-17-,20-18-,36-33-/t40-/m1/s1

> <INCHI_KEY>
CFANDHZPOSNKNO-UDHSZFGOSA-N

> <FORMULA>
C41H78NO7P

> <MOLECULAR_WEIGHT>
728.0343

> <EXACT_MASS>
727.551590367

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.3692627169399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
11.89812134678323

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
211.97960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011441

> <GENERIC_NAME>
PE(P-18:1(9Z)/18:1(9Z))

$$$$