Mrv0541 02231219082D          

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   17.1057  -11.7933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3912  -11.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9623  -11.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9623  -10.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3912  -10.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8202  -13.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8202  -11.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3912  -14.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1057  -14.9697    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1057  -15.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8202  -14.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1057  -14.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -14.9697    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -15.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2492  -14.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -14.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9637  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3927  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3927  -15.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1071  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8216  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2506  -15.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.3941  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 32 33  2  0  0  0  0
 10 34  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0001445

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OCCC(C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H43NO12P2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-33-37(29,30)36-38(31,32)35-23-20(24-18(5)26)22(28)21(27)19(14-25)34-23/h8,10,17,19-23,25,27-28H,6-7,9,11-14H2,1-5H3,(H,24,26)(H,29,30)(H,31,32)/b16-10+/t17?,19-,20-,21-,22-,23+/m1/s1

> <INCHI_KEY>
OZGJPDIBINDRGZ-GKXPKBPWSA-N

> <FORMULA>
C23H43NO12P2

> <MOLECULAR_WEIGHT>
587.5345

> <EXACT_MASS>
587.226048869

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
58.81843540701715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}({[hydroxy({[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.5423684616666653

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.171830961728888

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7457526571666602

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7842632652706848

> <JCHEM_POLAR_SURFACE_AREA>
201.30999999999997

> <JCHEM_REFRACTIVITY>
139.2802

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({hydroxy[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl]oxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001445

> <GENERIC_NAME>
N-Acetyl-D-glucosaminyldiphosphodolichol

> <SYNONYMS>
N-Acetyl-D-glucosaminyl-diphosphodolichol

$$$$