NP-MRD: Showing NP-Card for 3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid (NP0152115)

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Record Information

Version

2.0

Created at

2022-09-02 08:32:06 UTC

Updated at

2022-09-02 08:32:06 UTC

NP-MRD ID

NP0152115

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid

Description

{3-[({2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy}sulfonic acid belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. 3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid is found in Bacterium. {3-[({2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy}sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191513492D          

 59 58  0  0  0  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    9.3690    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.7710    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1210    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    8.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171    6.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    6.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    5.6565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.8190    6.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6440    4.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171    5.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   10.6065    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  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
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END


  Mrv1533004191513492D          

 59 58  0  0  0  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    9.3690    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.7710    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1210    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    8.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171    6.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    6.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    5.6565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.8190    6.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6440    4.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171    5.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   10.6065    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  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
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152115

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(O)(=O)OCC(O)COS(O)(=O)=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H95O11PS/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-56-58(48,49)55-33-45(47)34-57-59(50,51)52)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,48,49)(H,50,51,52)

> <INCHI_KEY>
HUPYHCBQRJOKES-UHFFFAOYSA-N

> <FORMULA>
C46H95O11PS

> <MOLECULAR_WEIGHT>
887.29

> <EXACT_MASS>
886.633272051

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
107.14345697248547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-[({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy}sulfonic acid

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
12.261779000633398

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8910361521952157

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8981373133958765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4240862156977725

> <JCHEM_POLAR_SURFACE_AREA>
158.04999999999998

> <JCHEM_REFRACTIVITY>
242.18030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      34.293  21.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.626  22.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.626  23.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.294  22.109   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.627  21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.961  22.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.961  23.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.295  21.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.628  22.109   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.962  21.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.296  22.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.296  23.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.629  21.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.963  22.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.297  21.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.630  22.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.630  23.649   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      52.964  21.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      54.298  22.109   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      55.632  21.339   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      56.965  22.109   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      58.299  21.339   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.299  19.799   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      59.633  19.029   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      59.633  17.489   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      61.173  17.489   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      58.093  17.489   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      59.633  15.949   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      58.299  15.179   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      58.299  13.639   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      56.965  12.869   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      59.633  12.869   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      59.633  11.329   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      58.299  10.559   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      57.529  11.893   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      59.069   9.225   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      56.965   9.789   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      59.633  22.109   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      60.966  21.339   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      62.300  22.109   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      63.634  21.339   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      63.634  19.799   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      64.967  22.109   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      66.301  21.339   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      67.635  22.109   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      68.968  21.339   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      68.968  19.799   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      70.302  22.109   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      71.636  21.339   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      72.969  22.109   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      74.303  21.339   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      74.303  19.799   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      75.637  22.109   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      76.970  21.339   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      78.304  22.109   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      79.638  21.339   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      80.971  22.109   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      79.638  19.799   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   23   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

View in JSmol

Synonyms

Value	Source
{3-[({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy}sulfonate	Generator
{3-[({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy}sulphonate	Generator
{3-[({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy}sulphonic acid	Generator

Chemical Formula

C₄₆H₉₅O₁₁PS

Average Mass

887.2900 Da

Monoisotopic Mass

886.63327 Da

IUPAC Name

{3-[({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy}sulfonic acid

Traditional Name

3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(O)(=O)OCC(O)COS(O)(=O)=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

InChI Identifier

InChI=1S/C46H95O11PS/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-56-58(48,49)55-33-45(47)34-57-59(50,51)52)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,48,49)(H,50,51,52)

InChI Key

HUPYHCBQRJOKES-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bacterium; sewage; soil	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Glycerophospholipid
Glycerol ether
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Alkyl phosphate
Organic sulfuric acid or derivatives
Secondary alcohol
Dialkyl ether
Ether
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.5	ALOGPS
logP	12.26	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.05 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	242.18 m³·mol⁻¹	ChemAxon
Polarizability	107.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid (NP0152115)

MOL for NP0152115 (3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid)

3D MOL for NP0152115 (3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid)

3D SDF for NP0152115 (3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid)

3D-SDF for NP0152115 (3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid)

PDB for NP0152115 (3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid)

3D PDB for NP0152115 (3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid)

SMILES for NP0152115 (3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid)

INCHI for NP0152115 (3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid)

Structure for NP0152115 (3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid)

3D Structure for NP0152115 (3-({2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxysulfonic acid)