NP-MRD: Showing NP-Card for DHAP(18:0) (NP0091144)

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Record Information

Version

2.0

Created at

2022-05-11 18:31:52 UTC

Updated at

2022-05-11 18:31:52 UTC

NP-MRD ID

NP0091144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

DHAP(18:0)

Description

DHAP(18:0) Belongs to the class of organic compounds known as o-acylglycerone-phosphates. These are glycerone-3-phosphates carrying an acyl substituent at the 1-position. DHAP(18:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, dhap(18:0) Participates in a number of enzymatic reactions. In particular, dhap(18:0) Can be biosynthesized from eicosanoyl-CoA and dihydroxyacetone phosphate; which is catalyzed by the enzyme dihydroxyacetone phosphate acyltransferase and alkyldihydroxyacetonephosphate synthase. In addition, dhap(18:0) And octadecanol can be converted into dhap(18:0E) and stearic acid through its interaction with the enzyme dihydroxyacetone phosphate acyltransferase and alkyldihydroxyacetonephosphate synthase. DHAP(18:0) is found in Apis cerana. In humans, dhap(18:0) Is involved in plasmalogen synthesis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241201202D          

 29 28  0  0  0  0            999 V2000
   10.5695   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2446   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9197   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8944   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5949   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -3.3797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -2.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -3.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4554   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7410   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0265   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3120   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5976   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8830   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1686   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4541   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7396   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3107   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5962   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8817   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1672   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4528   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7383   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0238   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094   -2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358   -4.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
  5 27  1  0  0  0  0
  2 29  2  0  0  0  0
M  END

     RDKit          3D

 70 69  0  0  0  0  0  0  0  0999 V2000
   -9.9508    1.2997    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0175    2.0744    2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5637    1.8278    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2287    0.3730    1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926    0.0905    1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    0.4734    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362    0.1369   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    0.5233   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    0.4124   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -0.8597   -2.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -1.6435   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -2.8387   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -2.7602   -1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -2.0348   -2.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -2.2354   -3.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -1.7713   -1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -0.3286   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.0326   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.9415    0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477    1.2454    0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500    1.4623    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0491    1.1503    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    0.7529   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661    1.3008    1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3882    0.9586    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6355    1.1404    2.2596 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.8610    0.3530    1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0686    0.6163    3.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286    2.7872    2.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0567    0.2555    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9654    1.7723    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5962    1.3514    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1913    1.8364    3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1947    3.1707    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142    2.0954    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645    2.4489    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8489   -0.2210    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4478   -0.0116    2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496   -0.9829    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    0.6286    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    1.5610    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -0.0659   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    0.6834    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -0.9687    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -0.0616   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    1.5847   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.8706   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    1.1958   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -0.8342   -2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.5689   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -2.0223   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -1.0218   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -3.4922   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -3.5377   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -3.8447   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -2.4592   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -2.3395   -3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -0.9302   -2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -1.6921   -3.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -3.3321   -3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -2.3658   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -1.9468   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.0145   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.3457   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    2.5078    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4145    0.8264    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    0.6296    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.3206    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6564   -0.1052    4.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9952    2.8790    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 26 29  1  0
 26 27  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 21 65  1  0
 21 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 29 70  1  0
M  END


  Mrv0541 02241201202D          

 29 28  0  0  0  0            999 V2000
   10.5695   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2446   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9197   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8944   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5949   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -3.3797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -2.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -3.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4554   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7410   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0265   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3120   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5976   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8830   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1686   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4541   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7396   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3107   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5962   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8817   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1672   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4528   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7383   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0238   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094   -2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358   -4.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
  5 27  1  0  0  0  0
  2 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0091144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)

> <INCHI_KEY>
GTPATKZCXDKGQS-UHFFFAOYSA-N

> <FORMULA>
C21H41O7P

> <MOLECULAR_WEIGHT>
436.5198

> <EXACT_MASS>
436.258990178

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.41520466596951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(octadecanoyloxy)-2-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.1584089173333325

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.21861561241517

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1885214774916149

> <JCHEM_PKA_STRONGEST_BASIC>
-7.034611009881338

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
113.26549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearoylglycerone phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      19.730  -5.581   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.990  -6.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.250  -5.581   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.470  -6.309   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      23.510  -6.309   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      15.848  -6.309   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      17.168  -8.326   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.848  -4.255   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.959  -7.060   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      47.517  -6.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.183  -5.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.849  -6.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.516  -5.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.182  -6.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.848  -5.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.515  -6.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.181  -5.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.847  -6.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.514  -5.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.180  -6.309   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.846  -5.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.513  -6.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.179  -5.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.845  -6.309   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.511  -5.539   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.178  -6.309   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.844  -5.539   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      24.844  -3.999   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.973  -7.902   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    5                                                       
CONECT    4    1    6                                                       
CONECT    5    3   27                                                       
CONECT    6    7    8    9    4                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10   11                                                            
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28    5                                                  
CONECT   28   27                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
1-Octadecanoyl dhap	HMDB
1-Octadecanoyl dihydroxyacetone phosphate	HMDB
1-Octadecanoyl-glycerone-3-phosphate	HMDB
1-Stearoylglycerone 3-phosphate	HMDB
Stearoylglycerone phosphate	ChEBI
Stearoylglycerone phosphoric acid	Generator

Chemical Formula

C₂₁H₄₁O₇P

Average Mass

436.5198 Da

Monoisotopic Mass

436.25899 Da

IUPAC Name

[3-(octadecanoyloxy)-2-oxopropoxy]phosphonic acid

Traditional Name

stearoylglycerone phosphate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O

InChI Identifier

InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)

InChI Key

GTPATKZCXDKGQS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Apis cerana	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-acylglycerone-phosphates. These are glycerone-3-phosphates carrying an acyl substituent at the 1-position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

O-acylglycerone-phosphates

Alternative Parents

Substituents

O-acylglycerone-phosphate
Monosaccharide phosphate
Fatty acid ester
Alpha-acyloxy ketone
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
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	5.37	ALOGPS
logP	6.16	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	113.27 m³·mol⁻¹	ChemAxon
Polarizability	50.42 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

HMDB0011133

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027912

KNApSAcK ID

Not Available

Chemspider ID

389126

KEGG Compound ID

C03805

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440127

PDB ID

Not Available

ChEBI ID

36476

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for DHAP(18:0) (NP0091144)

MOL for NP0091144 (DHAP(18:0))

3D MOL for NP0091144 (DHAP(18:0))

3D SDF for NP0091144 (DHAP(18:0))

3D-SDF for NP0091144 (DHAP(18:0))

PDB for NP0091144 (DHAP(18:0))

3D PDB for NP0091144 (DHAP(18:0))

SMILES for NP0091144 (DHAP(18:0))

INCHI for NP0091144 (DHAP(18:0))

Structure for NP0091144 (DHAP(18:0))

3D Structure for NP0091144 (DHAP(18:0))