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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:46:09 UTC

Update Date

2021-09-26 23:09:48 UTC

HMDB ID

HMDB0255191

Secondary Accession Numbers

None

Metabolite Identification

Common Name

n-methylsphingosine

Description

n-methylsphingosine belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review a small amount of articles have been published on n-methylsphingosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methylsphingosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically n-methylsphingosine 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

HMDB0255191
     RDKit          3D
n-methylsphingosine
 60 59  0  0  0  0  0  0  0  0999 V2000
   -8.8425    1.7822    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7420    1.0350   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8705    0.3104    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -0.4534    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    0.4114   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -0.4430   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -1.1718   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -0.2618    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.6827    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -0.0068   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -0.8691    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.6053   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   -0.6031   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    0.2723    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    0.3423    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -0.4538   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771   -1.8029   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206   -0.0594   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -0.8131   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874   -0.5085   -2.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488   -0.2785    1.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.8128    2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    1.9882    1.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5916    1.0500    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2883    2.5351   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4781    2.3425    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1933    1.6536   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2592    0.2386   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4691   -0.3982    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4786    1.0724    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260   -1.0021    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.2348   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    1.1710    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982    0.9489   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -1.2084   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    0.1575   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.7380   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -1.9073    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    0.3633    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -0.8837    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    1.4239   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    1.3152    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -0.6166   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    0.8022   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.2478    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.6528    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -2.3038   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -2.1419    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.0263   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -1.1139   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.8823    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    0.9943    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -0.2544   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967   -2.3940   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399    1.0199   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621   -1.9065   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322   -0.4836   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057   -1.3033   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691   -1.2298    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3959    0.6888    3.3570 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  2  3
 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  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
M  END


  Mrv1652309112116462D          

 23 22  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    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  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255191

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC=CC(O)C(CO)NC=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(16-21)20-17-22/h14-15,17-19,21,23H,2-13,16H2,1H3,(H,20,22)

> <INCHI_KEY>
PTGGMPLMNDBPGB-UHFFFAOYSA-N

> <FORMULA>
C19H37NO3

> <MOLECULAR_WEIGHT>
327.509

> <EXACT_MASS>
327.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.319585829281294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,3-dihydroxyoctadec-4-en-2-yl)formamide

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.336727943666666

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.05082576665222

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.829108409147512

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1692832532802404

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
96.84529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxyoctadec-4-en-2-yl)formamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255191
     RDKit          3D
n-methylsphingosine
 60 59  0  0  0  0  0  0  0  0999 V2000
   -8.8425    1.7822    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7420    1.0350   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8705    0.3104    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -0.4534    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    0.4114   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -0.4430   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -1.1718   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -0.2618    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.6827    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -0.0068   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -0.8691    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.6053   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   -0.6031   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    0.2723    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    0.3423    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -0.4538   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771   -1.8029   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206   -0.0594   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -0.8131   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874   -0.5085   -2.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488   -0.2785    1.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.8128    2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    1.9882    1.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5916    1.0500    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2883    2.5351   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4781    2.3425    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1933    1.6536   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2592    0.2386   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4691   -0.3982    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4786    1.0724    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260   -1.0021    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.2348   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    1.1710    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982    0.9489   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -1.2084   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    0.1575   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.7380   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -1.9073    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    0.3633    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -0.8837    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    1.4239   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    1.3152    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -0.6166   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    0.8022   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.2478    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.6528    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -2.3038   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -2.1419    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.0263   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -1.1139   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.8823    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    0.9943    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -0.2544   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967   -2.3940   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399    1.0199   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621   -1.9065   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322   -0.4836   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057   -1.3033   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691   -1.2298    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3959    0.6888    3.3570 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  2  3
 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  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  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       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.222   5.128   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      28.888   4.358   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      31.555   7.438   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      32.889   6.668   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.223   7.438   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      28.888   8.978   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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   16                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0255191
HETATM    1  C1  UNL     1      -8.843   1.782   0.569  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.742   1.035  -0.151  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.870   0.310   0.841  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.758  -0.453   0.214  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.810   0.411  -0.583  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.723  -0.443  -1.177  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.905  -1.172  -0.154  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.205  -0.262   0.809  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.257   0.683   0.152  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.165  -0.007  -0.623  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.630  -0.869   0.332  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.761  -1.605  -0.338  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.703  -0.603  -0.957  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.230   0.272   0.105  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.512   0.342   0.359  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.488  -0.454  -0.410  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.277  -1.803  -0.104  1.00  0.00           O  
HETATM   18  C17 UNL     1       6.921  -0.059  -0.001  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.927  -0.813  -0.829  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.687  -0.509  -2.168  1.00  0.00           O  
HETATM   21  N1  UNL     1       7.049  -0.278   1.407  1.00  0.00           N  
HETATM   22  C19 UNL     1       7.293   0.813   2.288  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.401   1.988   1.853  1.00  0.00           O  
HETATM   24  H1  UNL     1      -9.592   1.050   0.924  1.00  0.00           H  
HETATM   25  H2  UNL     1      -9.288   2.535  -0.127  1.00  0.00           H  
HETATM   26  H3  UNL     1      -8.478   2.343   1.446  1.00  0.00           H  
HETATM   27  H4  UNL     1      -7.193   1.654  -0.854  1.00  0.00           H  
HETATM   28  H5  UNL     1      -8.259   0.239  -0.756  1.00  0.00           H  
HETATM   29  H6  UNL     1      -7.469  -0.398   1.449  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.479   1.072   1.552  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.226  -1.002   1.018  1.00  0.00           H  
HETATM   32  H9  UNL     1      -6.191  -1.235  -0.450  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.409   1.171   0.119  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.298   0.949  -1.396  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.193  -1.208  -1.829  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.065   0.158  -1.830  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.123  -1.738  -0.702  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.504  -1.907   0.408  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.925   0.363   1.397  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.694  -0.884   1.566  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.762   1.424  -0.503  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.724   1.315   0.921  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.595  -0.617  -1.452  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.458   0.802  -1.056  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.970  -0.248   1.175  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.035  -1.653   0.786  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.339  -2.304  -1.089  1.00  0.00           H  
HETATM   48  H25 UNL     1       2.318  -2.142   0.442  1.00  0.00           H  
HETATM   49  H26 UNL     1       2.159  -0.026  -1.747  1.00  0.00           H  
HETATM   50  H27 UNL     1       3.550  -1.114  -1.467  1.00  0.00           H  
HETATM   51  H28 UNL     1       2.557   0.882   0.698  1.00  0.00           H  
HETATM   52  H29 UNL     1       4.898   0.994   1.150  1.00  0.00           H  
HETATM   53  H30 UNL     1       5.353  -0.254  -1.497  1.00  0.00           H  
HETATM   54  H31 UNL     1       5.697  -2.394  -0.779  1.00  0.00           H  
HETATM   55  H32 UNL     1       7.040   1.020  -0.228  1.00  0.00           H  
HETATM   56  H33 UNL     1       7.862  -1.907  -0.685  1.00  0.00           H  
HETATM   57  H34 UNL     1       8.932  -0.484  -0.547  1.00  0.00           H  
HETATM   58  H35 UNL     1       7.406  -1.303  -2.677  1.00  0.00           H  
HETATM   59  H36 UNL     1       6.969  -1.230   1.828  1.00  0.00           H  
HETATM   60  H37 UNL     1       7.396   0.689   3.357  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   15   51
CONECT   15   16   52
CONECT   16   17   18   53
CONECT   17   54
CONECT   18   19   21   55
CONECT   19   20   56   57
CONECT   20   58
CONECT   21   22   59
CONECT   22   23   23   60
END

HMDB0255191
     RDKit          3D
n-methylsphingosine
 60 59  0  0  0  0  0  0  0  0999 V2000
   -8.8425    1.7822    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7420    1.0350   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8705    0.3104    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -0.4534    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    0.4114   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -0.4430   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -1.1718   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -0.2618    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.6827    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -0.0068   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -0.8691    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.6053   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   -0.6031   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    0.2723    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    0.3423    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -0.4538   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771   -1.8029   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206   -0.0594   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -0.8131   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874   -0.5085   -2.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488   -0.2785    1.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.8128    2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    1.9882    1.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5916    1.0500    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2883    2.5351   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4781    2.3425    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1933    1.6536   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2592    0.2386   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4691   -0.3982    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4786    1.0724    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260   -1.0021    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.2348   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    1.1710    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982    0.9489   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -1.2084   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    0.1575   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.7380   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -1.9073    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    0.3633    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -0.8837    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    1.4239   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    1.3152    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -0.6166   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    0.8022   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.2478    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.6528    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -2.3038   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -2.1419    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.0263   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -1.1139   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.8823    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    0.9943    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -0.2544   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967   -2.3940   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399    1.0199   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621   -1.9065   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322   -0.4836   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057   -1.3033   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691   -1.2298    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3959    0.6888    3.3570 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  2  3
 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  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₇NO₃

Average Molecular Weight

327.509

Monoisotopic Molecular Weight

327.277344055

IUPAC Name

N-(1,3-dihydroxyoctadec-4-en-2-yl)formamide

Traditional Name

N-(1,3-dihydroxyoctadec-4-en-2-yl)formamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC=CC(O)C(CO)NC=O

InChI Identifier

InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(16-21)20-17-22/h14-15,17-19,21,23H,2-13,16H2,1H3,(H,20,22)

InChI Key

PTGGMPLMNDBPGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
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	4.62	ALOGPS
logP	4.34	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-1.2	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	16	ChemAxon
Refractivity	96.85 m³·mol⁻¹	ChemAxon
Polarizability	41.32 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]+	186.668	30932474
DeepCCS	[M-H]-	183.609	30932474
DeepCCS	[M-2H]-	218.571	30932474
DeepCCS	[M+Na]+	194.86	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
n-methylsphingosine	CCCCCCCCCCCCCC=CC(O)C(CO)NC=O	2991.4	Standard polar	33892256
n-methylsphingosine	CCCCCCCCCCCCCC=CC(O)C(CO)NC=O	2498.6	Standard non polar	33892256
n-methylsphingosine	CCCCCCCCCCCCCC=CC(O)C(CO)NC=O	2656.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
n-methylsphingosine,3TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C=O)[Si](C)(C)C	2761.2	Semi standard non polar	33892256
n-methylsphingosine,3TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C=O)[Si](C)(C)C	2694.9	Standard non polar	33892256
n-methylsphingosine,3TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C=O)[Si](C)(C)C	2736.2	Standard polar	33892256
n-methylsphingosine,3TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3440.4	Semi standard non polar	33892256
n-methylsphingosine,3TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3203.6	Standard non polar	33892256
n-methylsphingosine,3TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	2967.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9361000000-45de0efe34917c801848	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-methylsphingosine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73409676

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-methylsphingosine (HMDB0255191)

MOL for HMDB0255191 (n-methylsphingosine)

3D MOL for HMDB0255191 (n-methylsphingosine)

3D SDF for HMDB0255191 (n-methylsphingosine)

3D-SDF for HMDB0255191 (n-methylsphingosine)

PDB for HMDB0255191 (n-methylsphingosine)

3D PDB for HMDB0255191 (n-methylsphingosine)

SMILES for HMDB0255191 (n-methylsphingosine)

INCHI for HMDB0255191 (n-methylsphingosine)

Structure for HMDB0255191 (n-methylsphingosine)

3D Structure for HMDB0255191 (n-methylsphingosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra