Mrv0541 02231223092D          

 52 51  0  0  1  0            999 V2000
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   23.7866   -4.2734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.4222   -3.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4871   -3.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8373   -3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2903   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5771   -4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2916   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0061   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5785   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2929   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0074   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7219   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7219   -3.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1151   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  6 51  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB14147

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39H,3-13,15,18,20-38,42H2,1-2H3,(H,45,46)/b16-14-,19-17-/t39-/m1/s1

> <INCHI_KEY>
ZTSRQLQWGSDQGP-RTJYTIBZSA-N

> <FORMULA>
C41H78NO8P

> <MOLECULAR_WEIGHT>
744.0337

> <EXACT_MASS>
743.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.79888122025329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.79

> <JCHEM_LOGP>
11.50534670580342

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
211.64110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB14147

> <GENERIC_NAME>
PE(18:1(9Z)/18:1(11Z))

$$$$