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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:10:53 UTC

Update Date

2021-09-26 23:15:31 UTC

HMDB ID

HMDB0258550

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sucrose laurate

Description

2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl dodecanoate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl dodecanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sucrose laurate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sucrose laurate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112122112D          

 36 37  0  0  0  0            999 V2000
    6.6262   -3.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085   -3.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8655   -3.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5781   -3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2869   -3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9451   -3.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6132   -3.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2490   -3.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8867   -3.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6291   -3.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101   -3.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0228   -4.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2435   -3.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1345   -3.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9501   -3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2506   -4.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7355   -5.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9198   -5.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6193   -4.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6306   -6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8085   -6.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1502   -6.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0312   -5.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7436   -3.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3982   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186   -2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2735   -1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5161   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5932   -2.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9322   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4409   -0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3934   -1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3145   -3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3024   -3.1169    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
  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
  8  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  2  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0258550
     RDKit          3D
Sucrose laurate
 80 81  0  0  0  0  0  0  0  0999 V2000
    9.2753   -1.8459   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -2.3530   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -1.3647   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116   -0.0604    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542    0.9815    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    0.5748    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    1.7053    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.4663    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    0.2316    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.2921   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    1.4487   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    1.3578   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    1.6053    1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.9967   -0.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.7983   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -0.3753    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -0.4028    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    0.6026    2.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -0.5318    0.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -1.8123    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076   -2.3906    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -2.4325    3.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -2.6530    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314   -3.6670   -0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -1.6389   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -2.0476    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.4143   -1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608    0.8229   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    0.4141   -3.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.9724   -3.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    2.3078   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    2.5809   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    2.9839   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    3.6032   -1.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    2.0457    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434    1.6275    1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9312   -1.1803   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873   -1.3208   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -2.7371   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481   -3.2880   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3262   -2.3878    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -1.7732    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -1.2814   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705    0.2446   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767   -0.1773    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650    1.9556    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    1.1427   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    0.4686    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -0.3554    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    1.8462   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    2.6321    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    2.3452    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    1.3214    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.6869    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.1180    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.1812   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -0.6348   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    1.3995   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    2.4338   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -1.3271    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.6923    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.7808    3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -1.8316   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945   -1.8890    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120   -3.4622    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -3.2908    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -3.0955    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -3.5198   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.5654   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -2.9637    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    0.3437   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    0.7769   -3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    0.8485   -3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210   -1.1816   -3.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048    2.7955   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400    1.7912   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    3.7906   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    4.2021   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    2.6805    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    2.2303    1.7884 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 15  1  0
 25 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
M  END


  Mrv1652309112122112D          

 36 37  0  0  0  0            999 V2000
    6.6262   -3.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085   -3.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8655   -3.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5781   -3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2869   -3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9451   -3.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6132   -3.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2490   -3.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8867   -3.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6291   -3.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101   -3.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0228   -4.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2435   -3.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1345   -3.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9501   -3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2506   -4.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7355   -5.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9198   -5.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6193   -4.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6306   -6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8085   -6.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1502   -6.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0312   -5.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7436   -3.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3982   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186   -2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2735   -1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5161   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5932   -2.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9322   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4409   -0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3934   -1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3145   -3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3024   -3.1169    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
  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
  8  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  2  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258550

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OC1(OC(CO)C(O)C(O)C1O)C1(CO)OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)36-24(22(33)20(31)18(29)15(12-25)35-24)23(14-27)21(32)19(30)16(13-26)34-23/h15-16,18-22,25-27,29-33H,2-14H2,1H3

> <INCHI_KEY>
GCSPRLPXTPMSTL-UHFFFAOYSA-N

> <FORMULA>
C24H44O12

> <MOLECULAR_WEIGHT>
524.604

> <EXACT_MASS>
524.283276857

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.92283883746936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl dodecanoate

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.37152451166666667

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.55861719958904

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909771388208947

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979391346729199

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
124.03249999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258550
     RDKit          3D
Sucrose laurate
 80 81  0  0  0  0  0  0  0  0999 V2000
    9.2753   -1.8459   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -2.3530   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -1.3647   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116   -0.0604    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542    0.9815    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    0.5748    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    1.7053    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.4663    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    0.2316    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.2921   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    1.4487   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    1.3578   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    1.6053    1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.9967   -0.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.7983   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -0.3753    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -0.4028    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    0.6026    2.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -0.5318    0.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -1.8123    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076   -2.3906    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -2.4325    3.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -2.6530    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314   -3.6670   -0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -1.6389   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -2.0476    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.4143   -1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608    0.8229   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    0.4141   -3.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.9724   -3.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    2.3078   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    2.5809   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    2.9839   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    3.6032   -1.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    2.0457    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434    1.6275    1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9312   -1.1803   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873   -1.3208   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -2.7371   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481   -3.2880   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3262   -2.3878    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -1.7732    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -1.2814   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705    0.2446   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767   -0.1773    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650    1.9556    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    1.1427   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    0.4686    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -0.3554    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    1.8462   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    2.6321    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    2.3452    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    1.3214    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.6869    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.1180    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.1812   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -0.6348   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    1.3995   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    2.4338   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -1.3271    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.6923    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.7808    3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -1.8316   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945   -1.8890    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120   -3.4622    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -3.2908    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -3.0955    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -3.5198   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.5654   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -2.9637    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    0.3437   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    0.7769   -3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    0.8485   -3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210   -1.1816   -3.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048    2.7955   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400    1.7912   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    3.7906   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    4.2021   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    2.6805    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    2.2303    1.7884 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
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 20 23  1  0
 23 24  1  0
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 15 27  1  0
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 33 34  1  0
 33 35  1  0
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 35 15  1  0
 25 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
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  4 45  1  0
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  6 48  1  0
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  7 50  1  0
  7 51  1  0
  8 52  1  0
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 10 57  1  0
 11 58  1  0
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 17 60  1  0
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 21 65  1  0
 22 66  1  0
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 24 68  1  0
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 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.369  -6.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.776  -7.443   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.136  -6.612   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.549  -7.347   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.879  -6.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.202  -7.350   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.431  -6.358   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.678  -7.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.865  -6.295   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.055  -7.322   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.441  -6.570   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.899  -7.348   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.176  -8.752   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      28.455  -6.612   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      30.118  -7.025   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.640  -7.257   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.201  -8.691   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.240  -9.894   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.717  -9.662   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      29.156  -8.228   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      29.177 -11.247   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      29.509 -12.800   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      32.014 -11.307   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      33.658  -9.413   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      33.121  -6.321   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      30.610  -5.566   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.395  -4.241   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.377  -3.085   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.963  -3.696   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      29.107  -5.229   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      27.873  -2.436   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      27.670  -0.847   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      30.690  -1.501   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      32.468  -3.021   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      32.320  -5.846   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      34.165  -5.818   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   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   20   26                                             
CONECT   16   15   17   25                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18                                                            
CONECT   24   17                                                            
CONECT   25   16                                                            
CONECT   26   15   27   30   35                                             
CONECT   27   26   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   26                                                       
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28                                                            
CONECT   34   27                                                            
CONECT   35   26   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0258550
HETATM    1  C1  UNL     1       9.275  -1.846  -1.027  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.089  -2.353  -0.236  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.921  -1.365  -0.384  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.412  -0.060   0.154  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.354   0.981   0.050  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.141   0.575   0.839  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.137   1.705   0.682  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.855   1.466   1.407  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.121   0.232   0.948  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.764   0.292  -0.499  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.906   1.449  -0.846  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.389   1.358  -0.079  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.464   1.605   1.124  1.00  0.00           O  
HETATM   14  O2  UNL     1      -1.522   0.997  -0.701  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.814   0.798  -0.305  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.005  -0.375   0.609  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.323  -0.403   1.930  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.713   0.603   2.817  1.00  0.00           O  
HETATM   19  O4  UNL     1      -4.367  -0.532   0.924  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.755  -1.812   0.710  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.708  -2.391   1.710  1.00  0.00           C  
HETATM   22  O5  UNL     1      -5.256  -2.432   3.004  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.527  -2.653   0.465  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.731  -3.667  -0.453  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.564  -1.639  -0.107  1.00  0.00           C  
HETATM   26  O7  UNL     1      -1.281  -2.048   0.259  1.00  0.00           O  
HETATM   27  O8  UNL     1      -3.438   0.414  -1.504  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.661   0.823  -1.793  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.916   0.414  -3.262  1.00  0.00           C  
HETATM   30  O9  UNL     1      -4.797  -0.972  -3.342  1.00  0.00           O  
HETATM   31  C22 UNL     1      -4.935   2.308  -1.763  1.00  0.00           C  
HETATM   32  O10 UNL     1      -6.254   2.581  -1.384  1.00  0.00           O  
HETATM   33  C23 UNL     1      -4.013   2.984  -0.797  1.00  0.00           C  
HETATM   34  O11 UNL     1      -2.991   3.603  -1.516  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.475   2.046   0.254  1.00  0.00           C  
HETATM   36  O12 UNL     1      -4.543   1.627   1.041  1.00  0.00           O  
HETATM   37  H1  UNL     1       9.931  -1.180  -0.429  1.00  0.00           H  
HETATM   38  H2  UNL     1       8.887  -1.321  -1.921  1.00  0.00           H  
HETATM   39  H3  UNL     1       9.885  -2.737  -1.297  1.00  0.00           H  
HETATM   40  H4  UNL     1       7.748  -3.288  -0.691  1.00  0.00           H  
HETATM   41  H5  UNL     1       8.326  -2.388   0.825  1.00  0.00           H  
HETATM   42  H6  UNL     1       6.074  -1.773   0.186  1.00  0.00           H  
HETATM   43  H7  UNL     1       6.633  -1.281  -1.441  1.00  0.00           H  
HETATM   44  H8  UNL     1       8.370   0.245  -0.322  1.00  0.00           H  
HETATM   45  H9  UNL     1       7.677  -0.177   1.245  1.00  0.00           H  
HETATM   46  H10 UNL     1       6.765   1.956   0.370  1.00  0.00           H  
HETATM   47  H11 UNL     1       6.004   1.143  -0.999  1.00  0.00           H  
HETATM   48  H12 UNL     1       5.352   0.469   1.917  1.00  0.00           H  
HETATM   49  H13 UNL     1       4.687  -0.355   0.474  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.996   1.846  -0.414  1.00  0.00           H  
HETATM   51  H15 UNL     1       4.589   2.632   1.091  1.00  0.00           H  
HETATM   52  H16 UNL     1       2.211   2.345   1.272  1.00  0.00           H  
HETATM   53  H17 UNL     1       3.100   1.321   2.484  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.725  -0.687   1.156  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.211   0.118   1.552  1.00  0.00           H  
HETATM   56  H20 UNL     1       2.649   0.181  -1.162  1.00  0.00           H  
HETATM   57  H21 UNL     1       1.151  -0.635  -0.710  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.671   1.400  -1.946  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.383   2.434  -0.683  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.808  -1.327   2.452  1.00  0.00           H  
HETATM   61  H25 UNL     1      -1.278  -0.692   1.958  1.00  0.00           H  
HETATM   62  H26 UNL     1      -1.897   0.781   3.386  1.00  0.00           H  
HETATM   63  H27 UNL     1      -5.315  -1.832  -0.275  1.00  0.00           H  
HETATM   64  H28 UNL     1      -6.694  -1.889   1.596  1.00  0.00           H  
HETATM   65  H29 UNL     1      -5.912  -3.462   1.415  1.00  0.00           H  
HETATM   66  H30 UNL     1      -4.848  -3.291   3.281  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.154  -3.095   1.406  1.00  0.00           H  
HETATM   68  H32 UNL     1      -4.631  -3.520  -0.888  1.00  0.00           H  
HETATM   69  H33 UNL     1      -2.579  -1.565  -1.191  1.00  0.00           H  
HETATM   70  H34 UNL     1      -1.253  -2.964   0.629  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.508   0.344  -1.253  1.00  0.00           H  
HETATM   72  H36 UNL     1      -5.886   0.777  -3.606  1.00  0.00           H  
HETATM   73  H37 UNL     1      -4.061   0.848  -3.846  1.00  0.00           H  
HETATM   74  H38 UNL     1      -3.821  -1.182  -3.370  1.00  0.00           H  
HETATM   75  H39 UNL     1      -4.805   2.795  -2.749  1.00  0.00           H  
HETATM   76  H40 UNL     1      -6.540   1.791  -0.832  1.00  0.00           H  
HETATM   77  H41 UNL     1      -4.575   3.791  -0.286  1.00  0.00           H  
HETATM   78  H42 UNL     1      -3.451   4.202  -2.168  1.00  0.00           H  
HETATM   79  H43 UNL     1      -2.796   2.681   0.854  1.00  0.00           H  
HETATM   80  H44 UNL     1      -4.747   2.230   1.788  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   27   35
CONECT   16   17   19   25
CONECT   17   18   60   61
CONECT   18   62
CONECT   19   20
CONECT   20   21   23   63
CONECT   21   22   64   65
CONECT   22   66
CONECT   23   24   25   67
CONECT   24   68
CONECT   25   26   69
CONECT   26   70
CONECT   27   28
CONECT   28   29   31   71
CONECT   29   30   72   73
CONECT   30   74
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34   35   77
CONECT   34   78
CONECT   35   36   79
CONECT   36   80
END

HMDB0258550
     RDKit          3D
Sucrose laurate
 80 81  0  0  0  0  0  0  0  0999 V2000
    9.2753   -1.8459   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -2.3530   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -1.3647   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116   -0.0604    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542    0.9815    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    0.5748    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    1.7053    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.4663    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    0.2316    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.2921   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    1.4487   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    1.3578   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    1.6053    1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.9967   -0.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.7983   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -0.3753    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -0.4028    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    0.6026    2.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -0.5318    0.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -1.8123    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076   -2.3906    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -2.4325    3.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -2.6530    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314   -3.6670   -0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -1.6389   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -2.0476    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.4143   -1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608    0.8229   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    0.4141   -3.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.9724   -3.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    2.3078   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    2.5809   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    2.9839   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    3.6032   -1.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    2.0457    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434    1.6275    1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9312   -1.1803   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873   -1.3208   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -2.7371   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481   -3.2880   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3262   -2.3878    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -1.7732    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -1.2814   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705    0.2446   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767   -0.1773    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650    1.9556    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    1.1427   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    0.4686    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -0.3554    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    1.8462   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    2.6321    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    2.3452    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    1.3214    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.6869    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.1180    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.1812   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -0.6348   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    1.3995   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    2.4338   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -1.3271    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.6923    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.7808    3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -1.8316   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945   -1.8890    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120   -3.4622    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -3.2908    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -3.0955    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -3.5198   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.5654   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -2.9637    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    0.3437   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    0.7769   -3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    0.8485   -3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210   -1.1816   -3.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048    2.7955   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400    1.7912   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    3.7906   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    4.2021   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    2.6805    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    2.2303    1.7884 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 15  1  0
 25 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl dodecanoic acid	Generator
Sucrose lauric acid	Generator

Chemical Formula

C₂₄H₄₄O₁₂

Average Molecular Weight

524.604

Monoisotopic Molecular Weight

524.283276857

IUPAC Name

2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl dodecanoate

Traditional Name

2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC1(OC(CO)C(O)C(O)C1O)C1(CO)OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)36-24(22(33)20(31)18(29)15(12-25)35-24)23(14-27)21(32)19(30)16(13-26)34-23/h15-16,18-22,25-27,29-33H,2-14H2,1H3

InChI Key

GCSPRLPXTPMSTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
C-glycosyl compound
Glycosyl compound
Ketal
Fatty acid ester
Monosaccharide
Oxane
Oxolane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.37	ALOGPS
logP	-0.37	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	124.03 m³·mol⁻¹	ChemAxon
Polarizability	55.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	228.111	30932474
DeepCCS	[M-H]-	225.754	30932474
DeepCCS	[M-2H]-	259.691	30932474
DeepCCS	[M+Na]+	234.994	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sucrose laurate	CCCCCCCCCCCC(=O)OC1(OC(CO)C(O)C(O)C1O)C1(CO)OC(CO)C(O)C1O	3196.6	Standard polar	33892256
Sucrose laurate	CCCCCCCCCCCC(=O)OC1(OC(CO)C(O)C(O)C1O)C1(CO)OC(CO)C(O)C1O	4046.3	Standard non polar	33892256
Sucrose laurate	CCCCCCCCCCCC(=O)OC1(OC(CO)C(O)C(O)C1O)C1(CO)OC(CO)C(O)C1O	3777.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose laurate GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28591205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78387808

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sucrose laurate (HMDB0258550)

MOL for HMDB0258550 (Sucrose laurate)

3D MOL for HMDB0258550 (Sucrose laurate)

3D SDF for HMDB0258550 (Sucrose laurate)

3D-SDF for HMDB0258550 (Sucrose laurate)

PDB for HMDB0258550 (Sucrose laurate)

3D PDB for HMDB0258550 (Sucrose laurate)

SMILES for HMDB0258550 (Sucrose laurate)

INCHI for HMDB0258550 (Sucrose laurate)

Structure for HMDB0258550 (Sucrose laurate)

3D Structure for HMDB0258550 (Sucrose laurate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra