1-12,15-epoxy-13,14-dimethyleicosa-12,14-dienoyl-2-10,13-epoxy-11-methyloctadeca-10,12-dienoyl-sn-glycero-3-phosphoethanolamine
  Mrv1652303032023482D          

 59 60  0  0  1  0            999 V2000
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   -5.7836  -16.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685  -17.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0890  -17.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9175  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6320  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7754  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2044  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2906  -15.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775  -14.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4331  -14.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066053

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1=C(CCCCC)OC(CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCCN)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO10P/c1-6-8-20-26-40-34-37(3)42(55-40)27-22-16-14-15-19-25-31-46(49)56-41(36-54-58(50,51)53-33-32-47)35-52-45(48)30-24-18-13-11-10-12-17-23-29-44-39(5)38(4)43(57-44)28-21-9-7-2/h34,41H,6-33,35-36,47H2,1-5H3,(H,50,51)/t41-/m1/s1

> <INCHI_KEY>
UKJFUNPVYVYNRX-VQJSHJPSSA-N

> <FORMULA>
C46H80NO10P

> <MOLECULAR_WEIGHT>
838.1019

> <EXACT_MASS>
837.551984297

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
100.85553086087708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
11.733358614394222

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868828393233886

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362486

> <JCHEM_POLAR_SURFACE_AREA>
160.66000000000003

> <JCHEM_REFRACTIVITY>
232.35070000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066053

> <GENERIC_NAME>
PE(DiMe(11,5)/MonoMe(9,5))

$$$$