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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:20:22 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038057

Secondary Accession Numbers

HMDB38057

Metabolite Identification

Common Name

Dehydrophytosphingosine

Description

Dehydrophytosphingosine belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom. Dehydrophytosphingosine has been detected, but not quantified in, pulses. This could make dehydrophytosphingosine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Dehydrophytosphingosine.

Structure

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

HMDB0038057
     RDKit          3D
Dehydrophytosphingosine
 59 58  0  0  0  0  0  0  0  0999 V2000
    7.5386   -2.4074    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573   -1.0880    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473   -1.3156    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919   -0.0570   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.5533    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    1.8240    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    1.9836   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    1.8745   -1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    2.0997   -2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    1.0697   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    1.4040   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.3490   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.5275    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -0.4054    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -0.3914    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -0.7118   -1.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -1.2591    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -2.6041    0.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611   -1.1544    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420   -1.9462    1.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029    0.2447    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4661    0.1581    0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592   -2.3775    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094   -3.2443    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381   -2.6147    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -0.4341    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5078   -0.5749    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -1.7149   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.0768    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286    0.6073   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291   -0.4864   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -0.1934    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    0.5948    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    2.2378    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    2.6000    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    1.2757   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    3.0012   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    2.7766   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    0.9932   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    3.0989   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    2.0446   -3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    0.0073   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    2.4540   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    0.4307   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.6246   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    0.3468    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    1.5857    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -1.4322    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -0.1174    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    0.6527    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636   -0.2615   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572   -0.9505    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -2.9121   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8006   -1.5807   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121   -1.4231    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8505   -2.8812    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0589    0.6255    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588    0.9299   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7479    0.8896   -0.1968 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
M  END


  Mrv0541 05061310122D          

 22 21  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    6.2684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    7.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038057

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC\C=C\CCCC(O)C(O)C(N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+

> <INCHI_KEY>
CQKNELOTFUSOTP-ZHACJKMWSA-N

> <FORMULA>
C18H37NO3

> <MOLECULAR_WEIGHT>
315.4913

> <EXACT_MASS>
315.277344055

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.38261402566138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E)-2-aminooctadec-8-ene-1,3,4-triol

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.3357689816666665

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.814913090649561

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447600775398406

> <JCHEM_PKA_STRONGEST_BASIC>
8.908333244203924

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
93.40749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E)-2-aminooctadec-8-ene-1,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038057
     RDKit          3D
Dehydrophytosphingosine
 59 58  0  0  0  0  0  0  0  0999 V2000
    7.5386   -2.4074    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573   -1.0880    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473   -1.3156    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919   -0.0570   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.5533    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    1.8240    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    1.9836   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    1.8745   -1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    2.0997   -2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    1.0697   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    1.4040   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.3490   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.5275    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -0.4054    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -0.3914    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -0.7118   -1.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -1.2591    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -2.6041    0.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611   -1.1544    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420   -1.9462    1.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029    0.2447    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4661    0.1581    0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592   -2.3775    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094   -3.2443    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381   -2.6147    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -0.4341    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5078   -0.5749    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -1.7149   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.0768    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286    0.6073   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291   -0.4864   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -0.1934    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    0.5948    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    2.2378    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    2.6000    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    1.2757   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    3.0012   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    2.7766   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    0.9932   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    3.0989   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    2.0446   -3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    0.0073   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    2.4540   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    0.4307   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.6246   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    0.3468    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    1.5857    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -1.4322    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -0.1174    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    0.6527    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636   -0.2615   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572   -0.9505    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -2.9121   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8006   -1.5807   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121   -1.4231    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8505   -2.8812    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0589    0.6255    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588    0.9299   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7479    0.8896   -0.1968 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.267   7.081   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.934  11.701   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.601  10.931   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.267   8.621   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.601   9.391   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      20.267  11.701   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      22.934  13.241   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      18.933   9.391   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.934   8.621   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   17                                                       
CONECT   15   16   20                                                       
CONECT   16   15   18   19                                                  
CONECT   17   14   18   21                                                  
CONECT   18   16   17   22                                                  
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0038057
HETATM    1  C1  UNL     1       7.539  -2.407   1.622  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.857  -1.088   1.299  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.847  -1.316   0.234  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.092  -0.057  -0.193  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.333   0.553   0.912  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.622   1.824   0.690  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.573   1.984  -0.313  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.867   1.874  -1.755  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.604   2.100  -2.600  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.596   1.070  -2.232  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.590   1.404  -1.745  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.603   0.349  -1.375  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.880   0.527   0.075  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.854  -0.405   0.689  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.237  -0.391   0.121  1.00  0.00           C  
HETATM   16  O1  UNL     1      -4.318  -0.712  -1.213  1.00  0.00           O  
HETATM   17  C16 UNL     1      -5.094  -1.259   0.997  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.754  -2.604   0.915  1.00  0.00           O  
HETATM   19  C17 UNL     1      -6.561  -1.154   0.668  1.00  0.00           C  
HETATM   20  N1  UNL     1      -7.342  -1.946   1.633  1.00  0.00           N  
HETATM   21  C18 UNL     1      -7.103   0.245   0.742  1.00  0.00           C  
HETATM   22  O3  UNL     1      -8.466   0.158   0.395  1.00  0.00           O  
HETATM   23  H1  UNL     1       7.959  -2.377   2.645  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.809  -3.244   1.549  1.00  0.00           H  
HETATM   25  H3  UNL     1       8.338  -2.615   0.890  1.00  0.00           H  
HETATM   26  H4  UNL     1       7.675  -0.434   0.874  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.508  -0.575   2.200  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.300  -1.715  -0.695  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.093  -2.077   0.567  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.729   0.607  -0.783  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.329  -0.486  -0.933  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.521  -0.193   1.246  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.953   0.595   1.874  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.219   2.238   1.677  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.437   2.600   0.403  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.724   1.276  -0.009  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.081   3.001  -0.154  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.506   2.777  -2.021  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.361   0.993  -2.101  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.209   3.099  -2.308  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.832   2.045  -3.669  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.827   0.007  -2.361  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.798   2.454  -1.625  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.487   0.431  -2.038  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.131  -0.625  -1.610  1.00  0.00           H  
HETATM   46  H24 UNL     1      -0.898   0.347   0.606  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.126   1.586   0.344  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.413  -1.432   0.716  1.00  0.00           H  
HETATM   49  H27 UNL     1      -2.927  -0.117   1.778  1.00  0.00           H  
HETATM   50  H28 UNL     1      -4.659   0.653   0.216  1.00  0.00           H  
HETATM   51  H29 UNL     1      -5.064  -0.262  -1.683  1.00  0.00           H  
HETATM   52  H30 UNL     1      -4.957  -0.950   2.052  1.00  0.00           H  
HETATM   53  H31 UNL     1      -4.647  -2.912  -0.021  1.00  0.00           H  
HETATM   54  H32 UNL     1      -6.801  -1.581  -0.326  1.00  0.00           H  
HETATM   55  H33 UNL     1      -7.312  -1.423   2.547  1.00  0.00           H  
HETATM   56  H34 UNL     1      -6.851  -2.881   1.710  1.00  0.00           H  
HETATM   57  H35 UNL     1      -7.059   0.625   1.776  1.00  0.00           H  
HETATM   58  H36 UNL     1      -6.659   0.930  -0.008  1.00  0.00           H  
HETATM   59  H37 UNL     1      -8.748   0.890  -0.197  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   11   42
CONECT   11   12   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   17   50
CONECT   16   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   21   54
CONECT   20   55   56
CONECT   21   22   57   58
CONECT   22   59
END

HMDB0038057
     RDKit          3D
Dehydrophytosphingosine
 59 58  0  0  0  0  0  0  0  0999 V2000
    7.5386   -2.4074    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573   -1.0880    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473   -1.3156    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919   -0.0570   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.5533    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    1.8240    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    1.9836   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    1.8745   -1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    2.0997   -2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    1.0697   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    1.4040   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.3490   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.5275    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -0.4054    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -0.3914    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -0.7118   -1.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -1.2591    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -2.6041    0.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611   -1.1544    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420   -1.9462    1.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029    0.2447    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4661    0.1581    0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592   -2.3775    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094   -3.2443    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381   -2.6147    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -0.4341    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5078   -0.5749    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -1.7149   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.0768    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286    0.6073   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291   -0.4864   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -0.1934    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    0.5948    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    2.2378    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    2.6000    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    1.2757   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    3.0012   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    2.7766   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    0.9932   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    3.0989   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    2.0446   -3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    0.0073   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    2.4540   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    0.4307   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.6246   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    0.3468    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    1.5857    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -1.4322    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -0.1174    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    0.6527    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636   -0.2615   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572   -0.9505    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -2.9121   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8006   -1.5807   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121   -1.4231    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8505   -2.8812    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0589    0.6255    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588    0.9299   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7479    0.8896   -0.1968 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₇NO₃

Average Molecular Weight

315.4913

Monoisotopic Molecular Weight

315.277344055

IUPAC Name

(8E)-2-aminooctadec-8-ene-1,3,4-triol

Traditional Name

(8E)-2-aminooctadec-8-ene-1,3,4-triol

CAS Registry Number

3687-54-5

SMILES

CCCCCCCCC\C=C\CCCC(O)C(O)C(N)CO

InChI Identifier

InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+

InChI Key

CQKNELOTFUSOTP-ZHACJKMWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,3-aminoalcohols

Alternative Parents

Substituents

1,3-aminoalcohol
Secondary alcohol
1,2-aminoalcohol
Polyol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Primary aliphatic amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038057)
Cell membrane (HMDB: HMDB0038057)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038057)

Source

Exogenous

Exogenous (HMDB: HMDB0038057)

Food

Food (HMDB: HMDB0038057)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0038057)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Emulsifier (HMDB: HMDB0038057)

Biological role

Nutrient (HMDB: HMDB0038057)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	92 - 94 °C	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	0.045 g/L	ALOGPS
logP	3.72	ALOGPS
logP	3.34	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	93.41 m³·mol⁻¹	ChemAxon
Polarizability	40.38 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]+	182.419	31661259
DarkChem	[M-H]-	180.428	31661259
DeepCCS	[M+H]+	184.486	30932474
DeepCCS	[M-H]-	181.936	30932474
DeepCCS	[M-2H]-	215.956	30932474
DeepCCS	[M+Na]+	192.246	30932474
AllCCS	[M+H]+	188.7	32859911
AllCCS	[M+H-H2O]+	186.0	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	183.9	32859911
AllCCS	[M+Na-2H]-	185.4	32859911
AllCCS	[M+HCOO]-	187.2	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.	7.07 minutes	32390414
Predicted by Siyang on May 30, 2022	13.1394 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.34 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	85.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2021.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	203.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	166.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	451.5 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	414.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	588.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1148.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	455.0 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	1099.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	367.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	455.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	120.8 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydrophytosphingosine	CCCCCCCCC\C=C\CCCC(O)C(O)C(N)CO	3173.4	Standard polar	33892256
Dehydrophytosphingosine	CCCCCCCCC\C=C\CCCC(O)C(O)C(N)CO	2337.8	Standard non polar	33892256
Dehydrophytosphingosine	CCCCCCCCC\C=C\CCCC(O)C(O)C(N)CO	2616.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydrophytosphingosine,1TMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O)C(N)CO	2619.3	Semi standard non polar	33892256
Dehydrophytosphingosine,1TMS,isomer #2	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C)C(N)CO	2619.4	Semi standard non polar	33892256
Dehydrophytosphingosine,1TMS,isomer #3	CCCCCCCCC/C=C/CCCC(O)C(O)C(N)CO[Si](C)(C)C	2674.4	Semi standard non polar	33892256
Dehydrophytosphingosine,1TMS,isomer #4	CCCCCCCCC/C=C/CCCC(O)C(O)C(CO)N[Si](C)(C)C	2737.7	Semi standard non polar	33892256
Dehydrophytosphingosine,2TMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(N)CO	2602.4	Semi standard non polar	33892256
Dehydrophytosphingosine,2TMS,isomer #2	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O)C(N)CO[Si](C)(C)C	2628.2	Semi standard non polar	33892256
Dehydrophytosphingosine,2TMS,isomer #3	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O)C(CO)N[Si](C)(C)C	2716.9	Semi standard non polar	33892256
Dehydrophytosphingosine,2TMS,isomer #4	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C)C(N)CO[Si](C)(C)C	2637.7	Semi standard non polar	33892256
Dehydrophytosphingosine,2TMS,isomer #5	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C)C(CO)N[Si](C)(C)C	2686.6	Semi standard non polar	33892256
Dehydrophytosphingosine,2TMS,isomer #6	CCCCCCCCC/C=C/CCCC(O)C(O)C(CO[Si](C)(C)C)N[Si](C)(C)C	2724.8	Semi standard non polar	33892256
Dehydrophytosphingosine,2TMS,isomer #7	CCCCCCCCC/C=C/CCCC(O)C(O)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2822.2	Semi standard non polar	33892256
Dehydrophytosphingosine,3TMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(N)CO[Si](C)(C)C	2610.4	Semi standard non polar	33892256
Dehydrophytosphingosine,3TMS,isomer #2	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)N[Si](C)(C)C	2647.6	Semi standard non polar	33892256
Dehydrophytosphingosine,3TMS,isomer #3	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)N[Si](C)(C)C	2640.0	Semi standard non polar	33892256
Dehydrophytosphingosine,3TMS,isomer #4	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2827.3	Semi standard non polar	33892256
Dehydrophytosphingosine,3TMS,isomer #5	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C	2631.1	Semi standard non polar	33892256
Dehydrophytosphingosine,3TMS,isomer #6	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2824.9	Semi standard non polar	33892256
Dehydrophytosphingosine,3TMS,isomer #7	CCCCCCCCC/C=C/CCCC(O)C(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2863.5	Semi standard non polar	33892256
Dehydrophytosphingosine,4TMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C	2633.7	Semi standard non polar	33892256
Dehydrophytosphingosine,4TMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C	2715.9	Standard non polar	33892256
Dehydrophytosphingosine,4TMS,isomer #2	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2808.5	Semi standard non polar	33892256
Dehydrophytosphingosine,4TMS,isomer #2	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2762.1	Standard non polar	33892256
Dehydrophytosphingosine,4TMS,isomer #3	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2841.9	Semi standard non polar	33892256
Dehydrophytosphingosine,4TMS,isomer #3	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2790.8	Standard non polar	33892256
Dehydrophytosphingosine,4TMS,isomer #4	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2806.8	Semi standard non polar	33892256
Dehydrophytosphingosine,4TMS,isomer #4	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2782.7	Standard non polar	33892256
Dehydrophytosphingosine,5TMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2843.7	Semi standard non polar	33892256
Dehydrophytosphingosine,5TMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2779.6	Standard non polar	33892256
Dehydrophytosphingosine,1TBDMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O)C(N)CO	2854.8	Semi standard non polar	33892256
Dehydrophytosphingosine,1TBDMS,isomer #2	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C(C)(C)C)C(N)CO	2853.2	Semi standard non polar	33892256
Dehydrophytosphingosine,1TBDMS,isomer #3	CCCCCCCCC/C=C/CCCC(O)C(O)C(N)CO[Si](C)(C)C(C)(C)C	2890.7	Semi standard non polar	33892256
Dehydrophytosphingosine,1TBDMS,isomer #4	CCCCCCCCC/C=C/CCCC(O)C(O)C(CO)N[Si](C)(C)C(C)(C)C	2961.0	Semi standard non polar	33892256
Dehydrophytosphingosine,2TBDMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(N)CO	3021.6	Semi standard non polar	33892256
Dehydrophytosphingosine,2TBDMS,isomer #2	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O)C(N)CO[Si](C)(C)C(C)(C)C	3055.2	Semi standard non polar	33892256
Dehydrophytosphingosine,2TBDMS,isomer #3	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O)C(CO)N[Si](C)(C)C(C)(C)C	3149.9	Semi standard non polar	33892256
Dehydrophytosphingosine,2TBDMS,isomer #4	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C(C)(C)C)C(N)CO[Si](C)(C)C(C)(C)C	3057.4	Semi standard non polar	33892256
Dehydrophytosphingosine,2TBDMS,isomer #5	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C(C)(C)C)C(CO)N[Si](C)(C)C(C)(C)C	3124.3	Semi standard non polar	33892256
Dehydrophytosphingosine,2TBDMS,isomer #6	CCCCCCCCC/C=C/CCCC(O)C(O)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3165.7	Semi standard non polar	33892256
Dehydrophytosphingosine,2TBDMS,isomer #7	CCCCCCCCC/C=C/CCCC(O)C(O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3238.0	Semi standard non polar	33892256
Dehydrophytosphingosine,3TBDMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(N)CO[Si](C)(C)C(C)(C)C	3234.1	Semi standard non polar	33892256
Dehydrophytosphingosine,3TBDMS,isomer #2	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)N[Si](C)(C)C(C)(C)C	3265.0	Semi standard non polar	33892256
Dehydrophytosphingosine,3TBDMS,isomer #3	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3311.4	Semi standard non polar	33892256
Dehydrophytosphingosine,3TBDMS,isomer #4	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3480.0	Semi standard non polar	33892256
Dehydrophytosphingosine,3TBDMS,isomer #5	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3282.2	Semi standard non polar	33892256
Dehydrophytosphingosine,3TBDMS,isomer #6	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3451.9	Semi standard non polar	33892256
Dehydrophytosphingosine,3TBDMS,isomer #7	CCCCCCCCC/C=C/CCCC(O)C(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3499.6	Semi standard non polar	33892256
Dehydrophytosphingosine,4TBDMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3426.2	Semi standard non polar	33892256
Dehydrophytosphingosine,4TBDMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3366.6	Standard non polar	33892256
Dehydrophytosphingosine,4TBDMS,isomer #2	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3707.5	Semi standard non polar	33892256
Dehydrophytosphingosine,4TBDMS,isomer #2	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3405.6	Standard non polar	33892256
Dehydrophytosphingosine,4TBDMS,isomer #3	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3728.7	Semi standard non polar	33892256
Dehydrophytosphingosine,4TBDMS,isomer #3	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3438.3	Standard non polar	33892256
Dehydrophytosphingosine,4TBDMS,isomer #4	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3690.7	Semi standard non polar	33892256
Dehydrophytosphingosine,4TBDMS,isomer #4	CCCCCCCCC/C=C/CCCC(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3429.1	Standard non polar	33892256
Dehydrophytosphingosine,5TBDMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3916.2	Semi standard non polar	33892256
Dehydrophytosphingosine,5TBDMS,isomer #1	CCCCCCCCC/C=C/CCCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3570.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrophytosphingosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fu-9130000000-318c24f9e82a2960adb8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrophytosphingosine GC-MS (3 TMS) - 70eV, Positive	splash10-001i-9741440000-ecf88b586348f2394a28	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrophytosphingosine 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 - Dehydrophytosphingosine 10V, Positive-QTOF	splash10-00kb-1195000000-3b631ff802d0c6341ec5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrophytosphingosine 20V, Positive-QTOF	splash10-03dl-9120000000-1da655af546190f51090	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrophytosphingosine 40V, Positive-QTOF	splash10-052f-9420000000-3a84192b0f5970be1c75	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrophytosphingosine 10V, Negative-QTOF	splash10-03di-2097000000-b49e7a7c16d237d52ab4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrophytosphingosine 20V, Negative-QTOF	splash10-08fv-9060000000-222e241ba651fdfe75a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrophytosphingosine 40V, Negative-QTOF	splash10-06r6-9020000000-b4d4c899c80a1aa01ff9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrophytosphingosine 10V, Positive-QTOF	splash10-014i-3259000000-57f89c04858832168958	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrophytosphingosine 20V, Positive-QTOF	splash10-03di-9221000000-536bf683a17897044644	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrophytosphingosine 40V, Positive-QTOF	splash10-0a4l-9000000000-9cafac943f5ffe2d7eb3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrophytosphingosine 10V, Negative-QTOF	splash10-08fr-9058000000-232d633c03124dd747a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrophytosphingosine 20V, Negative-QTOF	splash10-0a4i-9030000000-b91806cc645fddda404c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrophytosphingosine 40V, Negative-QTOF	splash10-0a4i-9000000000-8df81362868138c82cfe	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB017268

KNApSAcK ID

C00053069

Chemspider ID

28590759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14757419

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dehydrophytosphingosine (HMDB0038057)

MOL for HMDB0038057 (Dehydrophytosphingosine)

3D MOL for HMDB0038057 (Dehydrophytosphingosine)

3D SDF for HMDB0038057 (Dehydrophytosphingosine)

3D-SDF for HMDB0038057 (Dehydrophytosphingosine)

PDB for HMDB0038057 (Dehydrophytosphingosine)

3D PDB for HMDB0038057 (Dehydrophytosphingosine)

SMILES for HMDB0038057 (Dehydrophytosphingosine)

INCHI for HMDB0038057 (Dehydrophytosphingosine)

Structure for HMDB0038057 (Dehydrophytosphingosine)

3D Structure for HMDB0038057 (Dehydrophytosphingosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra