HMDB01054.mol
  Mrv1652304202019442D          

 31 31  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    2.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    1.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7136    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7136    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4286    4.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1436    4.5361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1436    3.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    5.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    5.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 24 29  1  1  0  0  0
 23 30  1  6  0  0  0
 22 31  1  1  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00241

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC\C=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H39O9P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-31(26,27)30-21-20(25)19(24)18(23)17(13-22)29-21/h7,9,16-25H,5-6,8,10-13H2,1-4H3,(H,26,27)/b15-9-/t16?,17-,18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
RHJMCOLWMXJOGE-ZTZGTLKASA-N

> <FORMULA>
C21H39O9P

> <MOLECULAR_WEIGHT>
466.5027

> <EXACT_MASS>
466.233169358

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.65086392120466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.252202134333333

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.209100668724167

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6167555251888581

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981099581934995

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
117.30599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dolichyl phosphate glucose

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00241

> <GENERIC_NAME>
Dolichyl b-D-glucosyl phosphate

> <SYNONYMS>
Dolichol monophosphate glucose; Dolichyl b-D-glucosyl phosphate; Dolichyl b-D-glucosyl phosphic acid; Dolichyl b-delta-glucosyl phosphate; Dolichyl b-delta-glucosyl phosphic acid; dolichyl beta-D-glucosyl phosphate; dolichyl beta-delta-glucosyl phosphate; Dolichyl monophosphate glucose; Dolichyl phosphate glucose; Dolichylphosphoryl glucose

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