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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:01:29 UTC

Update Date

2021-09-26 23:00:27 UTC

HMDB ID

HMDB0249513

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetylsphinganine

Description

N-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Based on a literature review very few articles have been published on N-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetylsphinganine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetylsphinganine 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

HMDB0249513
     RDKit          3D
N-Acetylsphinganine
 65 64  0  0  0  0  0  0  0  0999 V2000
    7.4207    2.2475   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    1.8042   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    0.6547   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -0.4963   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -1.6487   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.2800    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -2.4326    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -2.9763   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -2.0037   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -1.4796   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -0.5293   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.0851   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.9899    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -0.7980    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -0.1262    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    1.2623    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    1.6043   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    1.6379   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    3.1113   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177    3.6354   -0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049    1.2392    1.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4282    0.2693    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0997   -0.1117    2.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7722   -0.2738    0.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2597    1.5803    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    3.2931   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936    2.2247    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3357    2.6708   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541    1.4532   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    1.0656   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    0.3439   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881   -0.1517    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001   -0.7687   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   -1.8945   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -2.5587   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044   -0.9234    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744   -0.4199    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -2.0890    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -3.2407    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -3.4338   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -3.8549   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -2.4447   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -1.1075   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -2.4300   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -1.0198    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -1.1407   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.2384   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.5612    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.9159   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -1.6652   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -1.7062    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -0.3510    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -1.8440    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729   -0.2968    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -0.7808   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    1.9892    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    2.5689   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0971    1.1041   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    3.6313    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    3.3070   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3763    3.6623   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395    1.6764    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1830   -0.3377    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6017   -0.9748    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0701    0.7429    3.1224 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
M  END


  Mrv1533004261501422D          

 24 23  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    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
  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  1  0  0  0  0
 13 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249513

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(O)C(CO)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)

> <INCHI_KEY>
CRJGESKKUOMBCT-UHFFFAOYSA-N

> <FORMULA>
C20H41NO3

> <MOLECULAR_WEIGHT>
343.552

> <EXACT_MASS>
343.308644184

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.39616099306498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,3-dihydroxyoctadecan-2-yl)acetamide

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.591440848333335

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.488572827718826

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.819924918056127

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4941557651397126

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
100.37319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxyoctadecan-2-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249513
     RDKit          3D
N-Acetylsphinganine
 65 64  0  0  0  0  0  0  0  0999 V2000
    7.4207    2.2475   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    1.8042   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    0.6547   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -0.4963   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -1.6487   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.2800    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -2.4326    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -2.9763   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -2.0037   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -1.4796   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -0.5293   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.0851   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.9899    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -0.7980    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -0.1262    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    1.2623    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    1.6043   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    1.6379   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    3.1113   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177    3.6354   -0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049    1.2392    1.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4282    0.2693    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0997   -0.1117    2.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7722   -0.2738    0.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2597    1.5803    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    3.2931   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936    2.2247    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3357    2.6708   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541    1.4532   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    1.0656   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    0.3439   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881   -0.1517    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001   -0.7687   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   -1.8945   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -2.5587   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044   -0.9234    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744   -0.4199    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -2.0890    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -3.2407    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -3.4338   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -3.8549   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -2.4447   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -1.1075   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -2.4300   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -1.0198    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -1.1407   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.2384   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.5612    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.9159   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -1.6652   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -1.7062    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -0.3510    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -1.8440    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729   -0.2968    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -0.7808   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    1.9892    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    2.5689   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0971    1.1041   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    3.6313    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    3.3070   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3763    3.6623   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395    1.6764    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1830   -0.3377    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6017   -0.9748    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0701    0.7429    3.1224 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      35.818  12.979   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.152   9.129   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      38.485   8.359   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      38.485  11.439   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      39.819   9.129   0.000  0.00  0.00           C+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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0249513
HETATM    1  C1  UNL     1       7.421   2.248  -0.156  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.828   1.804  -1.492  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.850   0.655  -1.253  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.582  -0.496  -0.618  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.654  -1.649  -0.398  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.538  -1.280   0.505  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.589  -2.433   0.775  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.941  -2.976  -0.444  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.125  -2.004  -1.217  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.991  -1.480  -0.302  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.212  -0.529  -1.137  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.918   0.085  -0.277  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.789  -0.990   0.184  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.968  -0.798   1.013  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.159  -0.126   0.566  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.226   1.262   0.127  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.513   1.604  -0.988  1.00  0.00           O  
HETATM   18  C17 UNL     1      -5.719   1.638  -0.093  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.754   3.111  -0.322  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.018   3.635  -0.428  1.00  0.00           O  
HETATM   21  N1  UNL     1      -6.405   1.239   1.143  1.00  0.00           N  
HETATM   22  C19 UNL     1      -7.428   0.269   1.139  1.00  0.00           C  
HETATM   23  C20 UNL     1      -8.100  -0.112   2.393  1.00  0.00           C  
HETATM   24  O3  UNL     1      -7.772  -0.274   0.070  1.00  0.00           O  
HETATM   25  H1  UNL     1       8.260   1.580   0.141  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.748   3.293  -0.280  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.594   2.225   0.575  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.336   2.671  -1.934  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.654   1.453  -2.113  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.021   1.066  -0.620  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.455   0.344  -2.238  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.988  -0.152   0.362  1.00  0.00           H  
HETATM   33  H9  UNL     1       7.400  -0.769  -1.322  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.223  -1.894  -1.417  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.208  -2.559  -0.079  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.904  -0.923   1.485  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.974  -0.420   0.050  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.845  -2.089   1.509  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.159  -3.241   1.283  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.670  -3.434  -1.147  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.316  -3.855  -0.101  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.603  -2.445  -2.078  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.713  -1.107  -1.468  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.441  -2.430  -0.062  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.441  -1.020   0.589  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.348  -1.141  -1.903  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.796   0.238  -1.635  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.365   0.561   0.603  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.282   0.916  -0.853  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.007  -1.665  -0.713  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.088  -1.706   0.783  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.667  -0.351   2.043  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.311  -1.844   1.410  1.00  0.00           H  
HETATM   54  H30 UNL     1      -4.973  -0.297   1.382  1.00  0.00           H  
HETATM   55  H31 UNL     1      -4.663  -0.781  -0.272  1.00  0.00           H  
HETATM   56  H32 UNL     1      -3.884   1.989   0.931  1.00  0.00           H  
HETATM   57  H33 UNL     1      -3.295   2.569  -1.021  1.00  0.00           H  
HETATM   58  H34 UNL     1      -6.097   1.104  -0.960  1.00  0.00           H  
HETATM   59  H35 UNL     1      -5.136   3.631   0.461  1.00  0.00           H  
HETATM   60  H36 UNL     1      -5.226   3.307  -1.277  1.00  0.00           H  
HETATM   61  H37 UNL     1      -7.376   3.662  -1.341  1.00  0.00           H  
HETATM   62  H38 UNL     1      -6.139   1.676   2.057  1.00  0.00           H  
HETATM   63  H39 UNL     1      -9.183  -0.338   2.259  1.00  0.00           H  
HETATM   64  H40 UNL     1      -7.602  -0.975   2.899  1.00  0.00           H  
HETATM   65  H41 UNL     1      -8.070   0.743   3.122  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   18   56
CONECT   17   57
CONECT   18   19   21   58
CONECT   19   20   59   60
CONECT   20   61
CONECT   21   22   62
CONECT   22   23   24   24
CONECT   23   63   64   65
END

HMDB0249513
     RDKit          3D
N-Acetylsphinganine
 65 64  0  0  0  0  0  0  0  0999 V2000
    7.4207    2.2475   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    1.8042   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    0.6547   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -0.4963   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -1.6487   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.2800    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -2.4326    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -2.9763   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -2.0037   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -1.4796   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -0.5293   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.0851   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.9899    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -0.7980    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -0.1262    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    1.2623    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    1.6043   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    1.6379   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    3.1113   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177    3.6354   -0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049    1.2392    1.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4282    0.2693    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0997   -0.1117    2.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7722   -0.2738    0.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2597    1.5803    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    3.2931   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936    2.2247    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3357    2.6708   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541    1.4532   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    1.0656   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    0.3439   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881   -0.1517    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001   -0.7687   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   -1.8945   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -2.5587   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044   -0.9234    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744   -0.4199    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -2.0890    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -3.2407    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -3.4338   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -3.8549   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -2.4447   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -1.1075   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -2.4300   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -1.0198    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -1.1407   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.2384   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.5612    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.9159   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -1.6652   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -1.7062    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -0.3510    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -1.8440    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729   -0.2968    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -0.7808   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    1.9892    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    2.5689   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0971    1.1041   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    3.6313    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    3.3070   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3763    3.6623   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395    1.6764    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1830   -0.3377    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6017   -0.9748    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0701    0.7429    3.1224 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
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 15 16  1  0
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 22 23  1  0
 22 24  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
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 10 45  1  0
 11 46  1  0
 11 47  1  0
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 12 49  1  0
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 14 52  1  0
 14 53  1  0
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 15 55  1  0
 16 56  1  0
 17 57  1  0
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 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1,3-Dihydroxyoctadecan-2-yl)ethanimidate	Generator

Chemical Formula

C₂₀H₄₁NO₃

Average Molecular Weight

343.552

Monoisotopic Molecular Weight

343.308644184

IUPAC Name

N-(1,3-dihydroxyoctadecan-2-yl)acetamide

Traditional Name

N-(1,3-dihydroxyoctadecan-2-yl)acetamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(O)C(CO)NC(C)=O

InChI Identifier

InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)

InChI Key

CRJGESKKUOMBCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

Ceramide
Acetamide
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.2	ALOGPS
logP	4.59	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	100.37 m³·mol⁻¹	ChemAxon
Polarizability	44.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	191.945	30932474
DeepCCS	[M-H]-	188.726	30932474
DeepCCS	[M-2H]-	223.709	30932474
DeepCCS	[M+Na]+	200.0	30932474
AllCCS	[M+H]+	199.4	32859911
AllCCS	[M+H-H2O]+	196.8	32859911
AllCCS	[M+NH4]+	201.7	32859911
AllCCS	[M+Na]+	202.4	32859911
AllCCS	[M-H]-	191.9	32859911
AllCCS	[M+Na-2H]-	193.3	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylsphinganine	CCCCCCCCCCCCCCCC(O)C(CO)NC(C)=O	3273.9	Standard polar	33892256
N-Acetylsphinganine	CCCCCCCCCCCCCCCC(O)C(CO)NC(C)=O	2587.2	Standard non polar	33892256
N-Acetylsphinganine	CCCCCCCCCCCCCCCC(O)C(CO)NC(C)=O	2769.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylsphinganine,3TMS,isomer #1	CCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2807.5	Semi standard non polar	33892256
N-Acetylsphinganine,3TMS,isomer #1	CCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2786.4	Standard non polar	33892256
N-Acetylsphinganine,3TMS,isomer #1	CCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2718.9	Standard polar	33892256
N-Acetylsphinganine,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3505.2	Semi standard non polar	33892256
N-Acetylsphinganine,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3276.3	Standard non polar	33892256
N-Acetylsphinganine,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3049.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-7942000000-3a241110f0454c9ca4b1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylsphinganine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylsphinganine 10V, Positive-QTOF	splash10-0006-0009000000-eeb2fb8c9f40d0a86c14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylsphinganine 20V, Positive-QTOF	splash10-00kf-0059000000-df60223f07dc0e83ab39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylsphinganine 40V, Positive-QTOF	splash10-017i-0095000000-03415bcea7c82c71ab9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylsphinganine 10V, Negative-QTOF	splash10-0006-0009000000-0f892288292e5c449cfa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylsphinganine 20V, Negative-QTOF	splash10-0006-0019000000-dc2b5aefd77160165ca4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylsphinganine 40V, Negative-QTOF	splash10-03do-1029000000-2787c3bc06bee6da1632	2021-10-12	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

2411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2506

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 N-Acetylsphinganine (HMDB0249513)

MOL for HMDB0249513 (N-Acetylsphinganine)

3D MOL for HMDB0249513 (N-Acetylsphinganine)

3D SDF for HMDB0249513 (N-Acetylsphinganine)

3D-SDF for HMDB0249513 (N-Acetylsphinganine)

PDB for HMDB0249513 (N-Acetylsphinganine)

3D PDB for HMDB0249513 (N-Acetylsphinganine)

SMILES for HMDB0249513 (N-Acetylsphinganine)

INCHI for HMDB0249513 (N-Acetylsphinganine)

Structure for HMDB0249513 (N-Acetylsphinganine)

3D Structure for HMDB0249513 (N-Acetylsphinganine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra