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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (68) Show 68 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-06 10:44:15 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006752

Secondary Accession Numbers

HMDB0004608
HMDB04608
HMDB06752

Metabolite Identification

Common Name

Dihydroceramide

Description

Dihydroceramide, also known as N-acylsphinganine, belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). Dihydroceramide is an extremely weak basic (essentially neutral) compound (based on its pKa). Dihydroceramide exists in all eukaryotes, ranging from yeast to humans.

Structure

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

HMDB0006752
     RDKit          3D
Dihydroceramide
 62 61  0  0  0  0  0  0  0  0999 V2000
   -9.2549    0.2381    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4895    0.4996    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557   -0.2276    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959    0.1216   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -0.5431   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.1517    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.8368    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.4713   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -1.1305   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.7541   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.7477   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.1377    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.4761    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.8974    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.2292    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    0.6253   -0.1389 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7291    2.0021   -0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471   -0.0162   -0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5713    0.3699   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    1.7480   -1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.4420   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284   -2.1795    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -1.6063    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0250    1.0419    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7409   -0.7526    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5654    0.3556    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0765    0.2038   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085    1.5995    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    0.0075    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3837   -1.3130    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    1.2007   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -0.2397   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -0.1485   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -1.6336   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.5019    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    0.9576    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -1.9434    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.6598    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.8652   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.6300   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.2341   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.9391   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -1.0736    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.2660   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.2605   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    1.0637   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    2.2320    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.9121    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.6287    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.7864   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    2.0020    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.6190    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.4750    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -0.8807    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.2446   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    2.4686   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619    0.3749    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    0.0699   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5558   -0.0933   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430    2.0929   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -1.9093   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -3.2493    0.9669 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  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
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 18 57  1  1
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
M  END


  Mrv0541 02231220502D          

 23 22  0  0  1  0            999 V2000
   17.5212   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8067   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0923   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3778   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9489   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2344   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5199   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8055   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0910   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3765   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6621   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -8.5280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897   -8.9405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897   -9.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009  -10.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -8.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607   -8.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -8.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -7.7030    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
 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 23  1  6  0  0  0
 17 18  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006752

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(16-21)20-17-22/h17-19,21,23H,2-16H2,1H3,(H,20,22)/t18-,19+/m0/s1

> <INCHI_KEY>
XSDVOEIEBUGRQX-RBUKOAKNSA-N

> <FORMULA>
C19H39NO3

> <MOLECULAR_WEIGHT>
329.5179

> <EXACT_MASS>
329.292994119

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49344088572215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]formamide

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.542742140333335

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.634932904558912

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.113115052553052

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40960863392873204

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
95.88269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]formamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006752
     RDKit          3D
Dihydroceramide
 62 61  0  0  0  0  0  0  0  0999 V2000
   -9.2549    0.2381    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4895    0.4996    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557   -0.2276    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959    0.1216   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -0.5431   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.1517    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.8368    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.4713   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -1.1305   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.7541   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.7477   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.1377    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.4761    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.8974    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.2292    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    0.6253   -0.1389 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7291    2.0021   -0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471   -0.0162   -0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5713    0.3699   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    1.7480   -1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.4420   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284   -2.1795    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -1.6063    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0250    1.0419    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7409   -0.7526    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5654    0.3556    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0765    0.2038   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085    1.5995    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    0.0075    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3837   -1.3130    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    1.2007   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -0.2397   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -0.1485   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -1.6336   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.5019    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    0.9576    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -1.9434    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.6598    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.8652   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.6300   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.2341   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.9391   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -1.0736    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.2660   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.2605   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    1.0637   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    2.2320    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.9121    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.6287    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.7864   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    2.0020    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.6190    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.4750    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -0.8807    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.2446   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    2.4686   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619    0.3749    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    0.0699   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5558   -0.0933   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430    2.0929   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -1.9093   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -3.2493    0.9669 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  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
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 18 57  1  1
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      32.706 -16.689   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.373 -15.919   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.039 -16.689   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.705 -15.919   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.371 -16.689   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.038 -15.919   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.704 -16.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.370 -15.919   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.037 -16.689   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.703 -15.919   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.369 -16.689   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.036 -15.919   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.702 -16.689   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.368 -15.919   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.035 -16.689   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.701 -15.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.367 -16.689   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.367 -18.359   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.508 -19.017   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      10.034 -15.919   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.700 -16.689   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.366 -15.919   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.701 -14.379   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    HMDB0006752
HETATM    1  C1  UNL     1      -9.255   0.238   1.971  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.489   0.500   0.711  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.156  -0.228   0.685  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.496   0.122  -0.628  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.143  -0.543  -0.789  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.181  -0.152   0.277  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.851  -0.837   0.099  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.239  -0.471  -1.228  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.895  -1.131  -1.446  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.121  -0.754  -0.410  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.360   0.748  -0.402  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.371   1.138   0.630  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.716   0.476   0.392  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.702   0.897   1.452  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.029   0.229   1.204  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.555   0.625  -0.139  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.729   2.002  -0.211  1.00  0.00           O  
HETATM   18  C17 UNL     1       6.947  -0.016  -0.254  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.571   0.370  -1.586  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.744   1.748  -1.624  1.00  0.00           O  
HETATM   21  N1  UNL     1       6.752  -1.442  -0.178  1.00  0.00           N  
HETATM   22  C19 UNL     1       7.328  -2.179   0.875  1.00  0.00           C  
HETATM   23  O3  UNL     1       8.020  -1.606   1.761  1.00  0.00           O  
HETATM   24  H1  UNL     1     -10.025   1.042   2.080  1.00  0.00           H  
HETATM   25  H2  UNL     1      -9.741  -0.753   1.985  1.00  0.00           H  
HETATM   26  H3  UNL     1      -8.565   0.356   2.847  1.00  0.00           H  
HETATM   27  H4  UNL     1      -9.076   0.204  -0.169  1.00  0.00           H  
HETATM   28  H5  UNL     1      -8.309   1.599   0.645  1.00  0.00           H  
HETATM   29  H6  UNL     1      -6.530   0.007   1.545  1.00  0.00           H  
HETATM   30  H7  UNL     1      -7.384  -1.313   0.706  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.362   1.201  -0.750  1.00  0.00           H  
HETATM   32  H9  UNL     1      -7.128  -0.240  -1.465  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.759  -0.148  -1.777  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.205  -1.634  -0.881  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.575  -0.502   1.275  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.051   0.958   0.320  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.051  -1.943   0.067  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.171  -0.660   0.959  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.910  -0.865  -2.025  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.151   0.630  -1.343  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.053  -2.234  -1.360  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.557  -0.939  -2.469  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.230  -1.074   0.580  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.077  -1.266  -0.694  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.595   1.261  -0.159  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.634   1.064  -1.417  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.505   2.232   0.577  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.025   0.912   1.657  1.00  0.00           H  
HETATM   49  H26 UNL     1       2.632  -0.629   0.458  1.00  0.00           H  
HETATM   50  H27 UNL     1       3.039   0.786  -0.620  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.859   2.002   1.452  1.00  0.00           H  
HETATM   52  H29 UNL     1       3.370   0.619   2.463  1.00  0.00           H  
HETATM   53  H30 UNL     1       5.746   0.475   2.015  1.00  0.00           H  
HETATM   54  H31 UNL     1       4.913  -0.881   1.234  1.00  0.00           H  
HETATM   55  H32 UNL     1       4.958   0.245  -0.969  1.00  0.00           H  
HETATM   56  H33 UNL     1       4.946   2.469  -0.616  1.00  0.00           H  
HETATM   57  H34 UNL     1       7.562   0.375   0.564  1.00  0.00           H  
HETATM   58  H35 UNL     1       6.933   0.070  -2.431  1.00  0.00           H  
HETATM   59  H36 UNL     1       8.556  -0.093  -1.677  1.00  0.00           H  
HETATM   60  H37 UNL     1       8.043   2.093  -0.737  1.00  0.00           H  
HETATM   61  H38 UNL     1       6.183  -1.909  -0.908  1.00  0.00           H  
HETATM   62  H39 UNL     1       7.205  -3.249   0.967  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   51   52
CONECT   15   16   53   54
CONECT   16   17   18   55
CONECT   17   56
CONECT   18   19   21   57
CONECT   19   20   58   59
CONECT   20   60
CONECT   21   22   61
CONECT   22   23   23   62
END

HMDB0006752
     RDKit          3D
Dihydroceramide
 62 61  0  0  0  0  0  0  0  0999 V2000
   -9.2549    0.2381    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4895    0.4996    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1557   -0.2276    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959    0.1216   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -0.5431   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.1517    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.8368    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.4713   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -1.1305   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.7541   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.7477   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.1377    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.4761    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.8974    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.2292    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    0.6253   -0.1389 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7291    2.0021   -0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471   -0.0162   -0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5713    0.3699   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    1.7480   -1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.4420   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284   -2.1795    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -1.6063    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0250    1.0419    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7409   -0.7526    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5654    0.3556    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0765    0.2038   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085    1.5995    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    0.0075    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3837   -1.3130    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    1.2007   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -0.2397   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -0.1485   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -1.6336   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.5019    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    0.9576    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -1.9434    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.6598    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.8652   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.6300   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.2341   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.9391   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -1.0736    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.2660   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.2605   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    1.0637   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    2.2320    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.9121    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.6287    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.7864   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    2.0020    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.6190    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.4750    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -0.8807    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.2446   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    2.4686   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619    0.3749    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    0.0699   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5558   -0.0933   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430    2.0929   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -1.9093   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -3.2493    0.9669 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  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
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 18 57  1  1
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
M  END

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Synonyms

Value	Source
N-Acylsphinganine	HMDB
N-[(2S,3R)-1,3-Dihydroxyoctadecan-2-yl]formamide	HMDB

Chemical Formula

C₁₉H₃₉NO₃

Average Molecular Weight

329.5179

Monoisotopic Molecular Weight

329.292994119

IUPAC Name

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]formamide

Traditional Name

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]formamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC=O

InChI Identifier

InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(16-21)20-17-22/h17-19,21,23H,2-16H2,1H3,(H,20,22)/t18-,19+/m0/s1

InChI Key

XSDVOEIEBUGRQX-RBUKOAKNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Secondary carboxylic acid amides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.0046 g/L	ALOGPS
logP	4.68	ALOGPS
logP	4.54	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.11	ChemAxon
pKa (Strongest Basic)	-0.41	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	95.88 m³·mol⁻¹	ChemAxon
Polarizability	42.49 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
DarkChem	[M+H]+	187.733	31661259
DarkChem	[M-H]-	186.864	31661259
DeepCCS	[M+H]+	189.516	30932474
DeepCCS	[M-H]-	186.966	30932474
DeepCCS	[M-2H]-	220.198	30932474
DeepCCS	[M+Na]+	196.82	30932474
AllCCS	[M+H]+	193.9	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	197.0	32859911
AllCCS	[M-H]-	187.4	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	190.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroceramide	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC=O	3014.3	Standard polar	33892256
Dihydroceramide	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC=O	2493.1	Standard non polar	33892256
Dihydroceramide	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC=O	2769.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroceramide,1TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO)NC=O	2623.3	Semi standard non polar	33892256
Dihydroceramide,1TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C)NC=O	2618.9	Semi standard non polar	33892256
Dihydroceramide,1TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N(C=O)[Si](C)(C)C	2621.5	Semi standard non polar	33892256
Dihydroceramide,2TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC=O	2664.6	Semi standard non polar	33892256
Dihydroceramide,2TMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO)N(C=O)[Si](C)(C)C	2691.8	Semi standard non polar	33892256
Dihydroceramide,2TMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C)N(C=O)[Si](C)(C)C	2695.0	Semi standard non polar	33892256
Dihydroceramide,3TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C=O)[Si](C)(C)C	2779.6	Semi standard non polar	33892256
Dihydroceramide,3TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C=O)[Si](C)(C)C	2729.1	Standard non polar	33892256
Dihydroceramide,3TMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C=O)[Si](C)(C)C	2772.2	Standard polar	33892256
Dihydroceramide,1TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)NC=O	2867.8	Semi standard non polar	33892256
Dihydroceramide,1TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)NC=O	2845.8	Semi standard non polar	33892256
Dihydroceramide,1TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N(C=O)[Si](C)(C)C(C)(C)C	2864.4	Semi standard non polar	33892256
Dihydroceramide,2TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NC=O	3154.6	Semi standard non polar	33892256
Dihydroceramide,2TBDMS,isomer #2	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N(C=O)[Si](C)(C)C(C)(C)C	3153.6	Semi standard non polar	33892256
Dihydroceramide,2TBDMS,isomer #3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3138.5	Semi standard non polar	33892256
Dihydroceramide,3TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3444.9	Semi standard non polar	33892256
Dihydroceramide,3TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3225.9	Standard non polar	33892256
Dihydroceramide,3TBDMS,isomer #1	CCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	3052.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroceramide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9761000000-49c3e7ef71f565d78a20	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroceramide GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2490200000-ce76ab5497791fd51fe6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroceramide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroceramide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Dihydroceramide 10V, Positive-QTOF	splash10-0il0-0049000000-5dfda3f1388f3abf30f8	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroceramide 20V, Positive-QTOF	splash10-03ec-5396000000-450d57020d5338301d11	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroceramide 40V, Positive-QTOF	splash10-0007-4970000000-e72e84aaddbd263f496c	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroceramide 10V, Negative-QTOF	splash10-004i-2059000000-0a230b14683a27fa8d7b	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroceramide 20V, Negative-QTOF	splash10-01r7-9074000000-7b5c74746bfdd2286b68	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroceramide 40V, Negative-QTOF	splash10-002f-9010000000-dbf19cabd1b95226fa8d	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroceramide 10V, Positive-QTOF	splash10-001i-0009000000-9df513b3b35b71e70579	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroceramide 20V, Positive-QTOF	splash10-00lr-0059000000-57e37cdd69b1cdd2833b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroceramide 40V, Positive-QTOF	splash10-02u0-0094000000-e3d26a0a236ec35d2a65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroceramide 10V, Negative-QTOF	splash10-004i-0009000000-ba73a2cbcbb544cfeda7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroceramide 20V, Negative-QTOF	splash10-004i-0019000000-2e93209c7f8eb50ded10	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroceramide 40V, Negative-QTOF	splash10-002b-1096000000-3456b2e34beb0df0f515	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Starch and sucrose metabolism	Not Available
Gaucher Disease		Not Available
Globoid Cell Leukodystrophy		Not Available
Metachromatic Leukodystrophy (MLD)		Not Available
Fabry disease		Not Available

Normal Concentrations

Not Available

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

FDB024056

KNApSAcK ID

Not Available

Chemspider ID

21436314

KEGG Compound ID

C12126

BioCyc ID

Not Available

BiGG ID

2263543

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16755624

PDB ID

Not Available

ChEBI ID

31488

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

Not Available

Only showing the first 10 proteins. There are 68 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Galactocerebrosidase

General function:: Involved in galactosylceramidase activity
Specific function:: Hydrolyzes the galactose ester bonds of galactosylceramide, galactosylsphingosine, lactosylceramide, and monogalactosyldiglyceride. Enzyme with very low activity responsible for the lysosomal catabolism of galactosylceramide, a major lipid in myelin, kidney and epithelial cells of small intestine and colon.
Gene Name:: GALC
Uniprot ID:: P54803
Molecular weight:: 77062.86

Enzyme Details

2. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:: GBGT1
Uniprot ID:: Q8N5D6
Molecular weight:: 40126.9

Enzyme Details

3. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase

General function:: Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:: Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:: PIGL
Uniprot ID:: Q9Y2B2
Molecular weight:: 28530.965

Enzyme Details

4. Phosphatidylcholine:ceramide cholinephosphotransferase 2

General function:: Involved in catalytic activity
Specific function:: Bidirectional lipid cholinephosphotransferase capable of converting phosphatidylcholine (PC) and ceramide to sphingomyelin (SM) and diacylglycerol (DAG) and vice versa. Direction is dependent on the relative concentrations of DAG and ceramide as phosphocholine acceptors. Directly and specifically recognizes the choline head group on the substrate. Also requires two fatty chains on the choline-P donor molecule in order to be recognized efficiently as a substrate. Does not function strictly as a SM synthase. Required for cell growth
Gene Name:: SGMS2
Uniprot ID:: Q8NHU3
Molecular weight:: 42279.8

Enzyme Details

5. Phosphatidylcholine:ceramide cholinephosphotransferase 1

General function:: Involved in catalytic activity
Specific function:: Bidirectional lipid cholinephosphotransferase capable of converting phosphatidylcholine (PC) and ceramide to sphingomyelin (SM) and diacylglycerol (DAG) and vice versa. Direction is dependent on the relative concentrations of DAG and ceramide as phosphocholine acceptors. Directly and specifically recognizes the choline head group on the substrate. Also requires two fatty chains on the choline-P donor molecule in order to be recognized efficiently as a substrate. Does not function strictly as a SM synthase. Suppresses BAX-mediated apoptosis and also prevents cell death in response to stimuli such as hydrogen peroxide, osmotic stress, elevated temperature and exogenously supplied sphingolipids. May protect against cell death by reversing the stress-inducible increase in levels of proapoptotic ceramide. Required for cell growth
Gene Name:: SGMS1
Uniprot ID:: Q86VZ5
Molecular weight:: 49207.3

Enzyme Details

6. Sphingomyelin phosphodiesterase

General function:: Involved in hydrolase activity
Specific function:: Converts sphingomyelin to ceramide. Also has phospholipase C activities toward 1,2-diacylglycerolphosphocholine and 1,2-diacylglycerolphosphoglycerol. Isoform 2 and isoform 3 have lost catalytic activity.
Gene Name:: SMPD1
Uniprot ID:: P17405
Molecular weight:: 69935.53

Enzyme Details

7. Ceramide glucosyltransferase

General function:: Cell wall/membrane/envelope biogenesis
Specific function:: Catalyzes the first glycosylation step in glycosphingolipid biosynthesis, the transfer of glucose to ceramide. May also serve as a "flippase".
Gene Name:: UGCG
Uniprot ID:: Q16739
Molecular weight:: 44853.255

Enzyme Details

8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGQ
Uniprot ID:: Q9BRB3
Molecular weight:: 65343.25

Enzyme Details

9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A

General function:: Involved in biosynthetic process
Specific function:: Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:: PIGA
Uniprot ID:: P37287
Molecular weight:: 54126.065

Enzyme Details

10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGH
Uniprot ID:: Q14442
Molecular weight:: 21080.415

Only showing the first 10 proteins. There are 68 proteins in total.

Show all enzymes and transporters

Showing metabocard for Dihydroceramide (HMDB0006752)

MOL for HMDB0006752 (Dihydroceramide)

3D MOL for HMDB0006752 (Dihydroceramide)

3D SDF for HMDB0006752 (Dihydroceramide)

3D-SDF for HMDB0006752 (Dihydroceramide)

PDB for HMDB0006752 (Dihydroceramide)

3D PDB for HMDB0006752 (Dihydroceramide)

SMILES for HMDB0006752 (Dihydroceramide)

INCHI for HMDB0006752 (Dihydroceramide)

Structure for HMDB0006752 (Dihydroceramide)

3D Structure for HMDB0006752 (Dihydroceramide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes