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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:27:23 UTC

Update Date

2022-03-07 03:17:56 UTC

HMDB ID

HMDB0062571

Secondary Accession Numbers

HMDB62571

Metabolite Identification

Common Name

3-dehydrosphinganinium(1+)

Description

3-dehydrosphinganinium(1+), also known as 3-oxosphinganine, belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. 3-dehydrosphinganinium(1+) is a very strong basic compound (based on its pKa). A cationic sphingoid that is the conjugate acid of 3-dehydrosphinganine; major species at pH 7.3.

Structure

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

HMDB0062571
     RDKit          3D
3-dehydrosphinganinium(1+)
 59 58  0  0  0  0  0  0  0  0999 V2000
   -6.4711   -1.6172   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0632   -0.4432    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    0.8615   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7489    2.0732    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    2.4465    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    1.5913    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.5062    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -0.2310    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -1.3543    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.8997   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    0.0783   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.4453    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -1.6673   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -2.1723    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -1.1881    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274   -0.7877    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915   -1.3043   -1.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396    0.2218    0.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1336    0.2452   -1.2137 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.9411    1.5718    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    1.5839    1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475   -1.5223   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5693   -1.5606   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183   -2.5519   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -0.5959    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008   -0.4294    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.9548   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967    0.8004   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3134    2.9394   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    2.1125    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    3.0326   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    3.3567    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    1.0322    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    2.1497    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.1344   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    1.0068   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.6697    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    0.4795    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -2.0822    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -1.8550    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.4760   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -1.8009   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    1.0496   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.2811   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.3624    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.6205    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -1.4678   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.4921   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.5383    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -3.0705    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -0.2795    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635   -1.6253    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   -0.0698    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299    1.2239   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9137   -0.4304   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180   -0.0321   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    1.7492   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    2.3910    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    2.3133    1.7258 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  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  1
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
M  CHG  1  19   1
M  END


  Mrv1652303231705272D          

 22 21  0  0  1  0            999 V2000
    9.9000    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6145    6.9533    0.0000 N   0  3  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
    9.1855    6.1283    0.0000 O   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
   11.3289    4.8908    0.0000 O   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
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
HMDB0062571

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]([NH3+])(CO)C(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1

> <INCHI_KEY>
KBUNOSOGGAARKZ-KRWDZBQOSA-O

> <FORMULA>
C18H38NO2

> <MOLECULAR_WEIGHT>
300.506

> <EXACT_MASS>
300.289705888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
39.91661509421692

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-oxooctadecan-2-aminium

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
5.183932733333332

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.776671018108978

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.375515999596963

> <JCHEM_PKA_STRONGEST_BASIC>
7.535784702603497

> <JCHEM_POLAR_SURFACE_AREA>
64.94

> <JCHEM_REFRACTIVITY>
101.3248

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-dehydro-D-sphinganine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062571
     RDKit          3D
3-dehydrosphinganinium(1+)
 59 58  0  0  0  0  0  0  0  0999 V2000
   -6.4711   -1.6172   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0632   -0.4432    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    0.8615   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7489    2.0732    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    2.4465    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    1.5913    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.5062    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -0.2310    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -1.3543    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.8997   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    0.0783   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.4453    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -1.6673   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -2.1723    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -1.1881    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274   -0.7877    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915   -1.3043   -1.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396    0.2218    0.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1336    0.2452   -1.2137 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.9411    1.5718    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    1.5839    1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475   -1.5223   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5693   -1.5606   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183   -2.5519   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -0.5959    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008   -0.4294    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.9548   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967    0.8004   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3134    2.9394   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    2.1125    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    3.0326   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    3.3567    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    1.0322    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    2.1497    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.1344   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    1.0068   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.6697    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    0.4795    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -2.0822    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -1.8550    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.4760   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -1.8009   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    1.0496   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.2811   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.3624    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.6205    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -1.4678   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.4921   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.5383    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -3.0705    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -0.2795    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635   -1.6253    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   -0.0698    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299    1.2239   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9137   -0.4304   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180   -0.0321   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    1.7492   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    2.3910    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    2.3133    1.7258 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  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  1
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
M  CHG  1  19   1
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      18.480  12.209   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      19.814  12.979   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      17.146  11.439   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.147   9.129   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0062571
HETATM    1  C1  UNL     1      -6.471  -1.617  -0.540  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.063  -0.443   0.326  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.170   0.861  -0.405  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.749   2.073   0.279  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.353   2.446   0.503  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.322   1.591   1.058  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.731   0.506   0.199  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.739  -0.231   1.085  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.057  -1.354   0.369  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.277  -0.900  -0.839  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.802   0.078  -0.505  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.834  -0.445   0.451  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.549  -1.667  -0.099  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.564  -2.172   0.870  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.622  -1.188   1.226  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.427  -0.788   0.075  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.192  -1.304  -1.007  1.00  0.00           O  
HETATM   18  C17 UNL     1       6.540   0.222   0.122  1.00  0.00           C  
HETATM   19  N1  UNL     1       7.134   0.245  -1.214  1.00  0.00           N1+
HETATM   20  C18 UNL     1       5.941   1.572   0.412  1.00  0.00           C  
HETATM   21  O2  UNL     1       5.400   1.584   1.679  1.00  0.00           O  
HETATM   22  H1  UNL     1      -5.948  -1.522  -1.517  1.00  0.00           H  
HETATM   23  H2  UNL     1      -7.569  -1.561  -0.687  1.00  0.00           H  
HETATM   24  H3  UNL     1      -6.218  -2.552  -0.016  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.180  -0.596   0.881  1.00  0.00           H  
HETATM   26  H5  UNL     1      -6.901  -0.429   1.143  1.00  0.00           H  
HETATM   27  H6  UNL     1      -7.249   0.955  -0.718  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.597   0.800  -1.384  1.00  0.00           H  
HETATM   29  H8  UNL     1      -6.313   2.939  -0.240  1.00  0.00           H  
HETATM   30  H9  UNL     1      -6.332   2.113   1.299  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.950   3.033  -0.418  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.413   3.357   1.236  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.775   1.032   1.943  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.477   2.150   1.547  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.403  -0.134  -0.333  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.124   1.007  -0.653  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.322  -0.670   1.919  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.020   0.479   1.518  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.800  -2.082   0.026  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.390  -1.855   1.096  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.968  -0.476  -1.583  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.169  -1.801  -1.305  1.00  0.00           H  
HETATM   43  H22 UNL     1       0.431   1.050  -0.171  1.00  0.00           H  
HETATM   44  H23 UNL     1       1.352   0.281  -1.471  1.00  0.00           H  
HETATM   45  H24 UNL     1       2.620   0.362   0.525  1.00  0.00           H  
HETATM   46  H25 UNL     1       1.473  -0.621   1.469  1.00  0.00           H  
HETATM   47  H26 UNL     1       2.990  -1.468  -1.077  1.00  0.00           H  
HETATM   48  H27 UNL     1       1.791  -2.492  -0.296  1.00  0.00           H  
HETATM   49  H28 UNL     1       3.015  -2.538   1.784  1.00  0.00           H  
HETATM   50  H29 UNL     1       4.068  -3.071   0.438  1.00  0.00           H  
HETATM   51  H30 UNL     1       4.136  -0.280   1.685  1.00  0.00           H  
HETATM   52  H31 UNL     1       5.263  -1.625   2.032  1.00  0.00           H  
HETATM   53  H32 UNL     1       7.273  -0.070   0.899  1.00  0.00           H  
HETATM   54  H33 UNL     1       7.430   1.224  -1.465  1.00  0.00           H  
HETATM   55  H34 UNL     1       7.914  -0.430  -1.222  1.00  0.00           H  
HETATM   56  H35 UNL     1       6.418  -0.032  -1.916  1.00  0.00           H  
HETATM   57  H36 UNL     1       5.109   1.749  -0.307  1.00  0.00           H  
HETATM   58  H37 UNL     1       6.686   2.391   0.264  1.00  0.00           H  
HETATM   59  H38 UNL     1       4.738   2.313   1.726  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   17   18
CONECT   18   19   20   53
CONECT   19   54   55   56
CONECT   20   21   57   58
CONECT   21   59
END

HMDB0062571
     RDKit          3D
3-dehydrosphinganinium(1+)
 59 58  0  0  0  0  0  0  0  0999 V2000
   -6.4711   -1.6172   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0632   -0.4432    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    0.8615   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7489    2.0732    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    2.4465    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    1.5913    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.5062    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -0.2310    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -1.3543    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.8997   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    0.0783   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.4453    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -1.6673   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -2.1723    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -1.1881    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274   -0.7877    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915   -1.3043   -1.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396    0.2218    0.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1336    0.2452   -1.2137 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.9411    1.5718    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    1.5839    1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475   -1.5223   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5693   -1.5606   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183   -2.5519   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -0.5959    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008   -0.4294    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.9548   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967    0.8004   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3134    2.9394   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    2.1125    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    3.0326   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    3.3567    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    1.0322    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    2.1497    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.1344   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    1.0068   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.6697    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    0.4795    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -2.0822    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -1.8550    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.4760   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -1.8009   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    1.0496   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.2811   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.3624    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.6205    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -1.4678   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.4921   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.5383    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -3.0705    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -0.2795    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635   -1.6253    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   -0.0698    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299    1.2239   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9137   -0.4304   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180   -0.0321   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    1.7492   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    2.3910    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    2.3133    1.7258 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  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  1
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
M  CHG  1  19   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Dehydrosphinganinium	ChEBI
3-Dehydrosphinganinium cation	ChEBI
3-Oxosphinganine	ChEBI

Chemical Formula

C₁₈H₃₈NO₂

Average Molecular Weight

300.506

Monoisotopic Molecular Weight

300.289705888

IUPAC Name

(2S)-1-hydroxy-3-oxooctadecan-2-aminium

Traditional Name

3-dehydro-D-sphinganine

CAS Registry Number

Not Available

SMILES

[H][C@]([NH3+])(CO)C(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1

InChI Key

KBUNOSOGGAARKZ-KRWDZBQOSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Beta-hydroxy ketone
Alpha-aminoketone
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-dehydrosphingoid base(1+) (CHEBI:58299 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062571)

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	0.00014 g/l	ALOGPS
LogP	3.27	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.27	ALOGPS
logP	5.18	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	14.38	ChemAxon
pKa (Strongest Basic)	7.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.94 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	101.32 m³·mol⁻¹	ChemAxon
Polarizability	39.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	168.933	30932474
DeepCCS	[M-H]-	166.537	30932474
DeepCCS	[M-2H]-	199.858	30932474
DeepCCS	[M+Na]+	174.845	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	183.8	32859911
AllCCS	[M+NH4]+	189.2	32859911
AllCCS	[M+Na]+	190.0	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	182.6	32859911
AllCCS	[M+HCOO]-	183.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.03 minutes	32390414
Predicted by Siyang on May 30, 2022	17.8155 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2857.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	451.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	214.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	211.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	552.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	806.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	728.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	166.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1892.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	588.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1768.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	605.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	469.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	506.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	306.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-dehydrosphinganinium(1+)	[H][C@]([NH3+])(CO)C(=O)CCCCCCCCCCCCCCC	3033.3	Standard polar	33892256
3-dehydrosphinganinium(1+)	[H][C@]([NH3+])(CO)C(=O)CCCCCCCCCCCCCCC	2186.1	Standard non polar	33892256
3-dehydrosphinganinium(1+)	[H][C@]([NH3+])(CO)C(=O)CCCCCCCCCCCCCCC	2315.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-dehydrosphinganinium(1+),1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO[Si](C)(C)C	2377.7	Semi standard non polar	33892256
3-dehydrosphinganinium(1+),1TMS,isomer #2	CCCCCCCCCCCCCCCC(O[Si](C)(C)C)=C([NH3+])CO	2498.8	Semi standard non polar	33892256
3-dehydrosphinganinium(1+),1TMS,isomer #3	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)[C@@H]([NH3+])CO	2456.8	Semi standard non polar	33892256
3-dehydrosphinganinium(1+),2TMS,isomer #1	CCCCCCCCCCCCCCCC(O[Si](C)(C)C)=C([NH3+])CO[Si](C)(C)C	2556.9	Semi standard non polar	33892256
3-dehydrosphinganinium(1+),2TMS,isomer #1	CCCCCCCCCCCCCCCC(O[Si](C)(C)C)=C([NH3+])CO[Si](C)(C)C	2598.0	Standard non polar	33892256
3-dehydrosphinganinium(1+),2TMS,isomer #1	CCCCCCCCCCCCCCCC(O[Si](C)(C)C)=C([NH3+])CO[Si](C)(C)C	2479.2	Standard polar	33892256
3-dehydrosphinganinium(1+),2TMS,isomer #2	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)[C@@H]([NH3+])CO[Si](C)(C)C	2498.9	Semi standard non polar	33892256
3-dehydrosphinganinium(1+),2TMS,isomer #2	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)[C@@H]([NH3+])CO[Si](C)(C)C	2481.7	Standard non polar	33892256
3-dehydrosphinganinium(1+),2TMS,isomer #2	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)[C@@H]([NH3+])CO[Si](C)(C)C	2516.0	Standard polar	33892256
3-dehydrosphinganinium(1+),1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO[Si](C)(C)C(C)(C)C	2613.7	Semi standard non polar	33892256
3-dehydrosphinganinium(1+),1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)=C([NH3+])CO	2760.6	Semi standard non polar	33892256
3-dehydrosphinganinium(1+),1TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)[C@@H]([NH3+])CO	2682.9	Semi standard non polar	33892256
3-dehydrosphinganinium(1+),2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)=C([NH3+])CO[Si](C)(C)C(C)(C)C	3052.2	Semi standard non polar	33892256
3-dehydrosphinganinium(1+),2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)=C([NH3+])CO[Si](C)(C)C(C)(C)C	2972.1	Standard non polar	33892256
3-dehydrosphinganinium(1+),2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)=C([NH3+])CO[Si](C)(C)C(C)(C)C	2671.3	Standard polar	33892256
3-dehydrosphinganinium(1+),2TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)[C@@H]([NH3+])CO[Si](C)(C)C(C)(C)C	2969.9	Semi standard non polar	33892256
3-dehydrosphinganinium(1+),2TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)[C@@H]([NH3+])CO[Si](C)(C)C(C)(C)C	2859.7	Standard non polar	33892256
3-dehydrosphinganinium(1+),2TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)[C@@H]([NH3+])CO[Si](C)(C)C(C)(C)C	2680.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-dehydrosphinganinium(1+) GC-MS (Non-derivatized) - 70eV, Positive	splash10-06s9-9230000000-7a053911f92a509f920c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-dehydrosphinganinium(1+) GC-MS (1 TMS) - 70eV, Positive	splash10-001i-2901000000-c447c2bd7e85a065386d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-dehydrosphinganinium(1+) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-dehydrosphinganinium(1+) 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 - 3-dehydrosphinganinium(1+) 10V, Positive-QTOF	splash10-0w30-5196000000-5908fe1b0544e33c707e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-dehydrosphinganinium(1+) 20V, Positive-QTOF	splash10-03e9-7491000000-f4d60e936262e5ff65f8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-dehydrosphinganinium(1+) 40V, Positive-QTOF	splash10-03dl-9200000000-5dd70d2e638c4fe4dd3c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-dehydrosphinganinium(1+) 10V, Positive-QTOF	splash10-0f89-1091000000-4489cb628395794fee25	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-dehydrosphinganinium(1+) 20V, Positive-QTOF	splash10-0ue9-2190000000-32fec42fec706ce6576c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-dehydrosphinganinium(1+) 40V, Positive-QTOF	splash10-0a4l-9100000000-b071fe68f1e76058e33f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

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

49852310

PDB ID

Not Available

ChEBI ID

58299

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

Showing metabocard for 3-dehydrosphinganinium(1+) (HMDB0062571)

MOL for HMDB0062571 (3-dehydrosphinganinium(1+))

3D MOL for HMDB0062571 (3-dehydrosphinganinium(1+))

3D SDF for HMDB0062571 (3-dehydrosphinganinium(1+))

3D-SDF for HMDB0062571 (3-dehydrosphinganinium(1+))

PDB for HMDB0062571 (3-dehydrosphinganinium(1+))

3D PDB for HMDB0062571 (3-dehydrosphinganinium(1+))

SMILES for HMDB0062571 (3-dehydrosphinganinium(1+))

INCHI for HMDB0062571 (3-dehydrosphinganinium(1+))

Structure for HMDB0062571 (3-dehydrosphinganinium(1+))

3D Structure for HMDB0062571 (3-dehydrosphinganinium(1+))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra