MiMeDB: Showing metabocard for Sphingofungin B (MMDBc0019721)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:45:50 UTC

Update Date

2025-10-07 16:07:00 UTC

Metabolite ID

MMDBc0019721

Metabolite Identification

Common Name

Sphingofungin B

Description

Sphingofungin B is a sphingolipid metabolite belonging to the class of polyhydroxylated fatty acids. Its chemical structure is characterized by the presence of a 2S-amino-3R,4R,5S,14-tetrahydroxyeicos-6-enoic acid backbone, which is structurally similar to sphingosine and phytosphingosine. Sphingofungin B has been identified as a potent inhibitor of serine palmitoyltransferase (SPT), the enzyme responsible for the committed step in sphingolipid biosynthesis, leading to significant inhibition of de novo sphingolipid synthesis in cultured cells. Studies have shown that the presence of sphingofungin B, along with other inhibitors like ISP-1, can drastically reduce sphingolipid production, demonstrating its role in regulating sphingolipid metabolic pathways (PMID:10736421 ). Additionally, sphingofungin B has been utilized as an advanced synthetic intermediate in the total synthesis of various biologically active compounds, highlighting its relevance in organic synthesis (PMID:38230703 ). The synthesis of sphingofungin B itself has been accomplished through a series of chemical reactions, emphasizing its complex structure and the challenges associated with its production (PMID:25778104 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111452D          

 34 33  0  0  1  0            999 V2000
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5276    3.9039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8131    2.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5276    3.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2421    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    3.4914    0.0000 H   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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 17 21  1  1  0  0  0
 22 15  1  0  0  0  0
 16 23  1  6  0  0  0
 18 24  1  6  0  0  0
 19 25  1  6  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 28 11  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 16 31  1  6  0  0  0
 17 32  1  1  0  0  0
 18 33  1  6  0  0  0
 19 34  1  6  0  0  0
M  END


  Mrv1652305152111452D          

 34 33  0  0  1  0            999 V2000
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5276    3.9039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8131    2.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5276    3.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2421    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    3.4914    0.0000 H   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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 17 21  1  1  0  0  0
 22 15  1  0  0  0  0
 16 23  1  6  0  0  0
 18 24  1  6  0  0  0
 19 25  1  6  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 28 11  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 16 31  1  6  0  0  0
 17 32  1  1  0  0  0
 18 33  1  6  0  0  0
 19 34  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019721

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCC([H])(O)CCCCCC)=C(\[H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27)/b14-11+/t15?,16-,17-,18+,19+/m0/s1

> <INCHI_KEY>
UAPFYKYEEDCCTL-VVJBCHSWSA-N

> <FORMULA>
C20H39NO6

> <MOLECULAR_WEIGHT>
389.533

> <EXACT_MASS>
389.27773798

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.59995388212201

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6E)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.019889938861945206

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.926507729355176

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.046550352108999

> <JCHEM_PKA_STRONGEST_BASIC>
8.31136046265847

> <JCHEM_POLAR_SURFACE_AREA>
144.24

> <JCHEM_REFRACTIVITY>
105.35389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6E)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.049   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.383   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.717   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.050   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.384   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.715   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.718   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.052   7.287   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.718   4.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.052   5.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.385   8.057   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      12.718   8.057   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       0.715   1.127   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.052   2.667   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.384   5.747   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.385   4.977   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.385   9.597   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.719   7.287   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0      10.050   4.977   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      11.384   1.127   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.715   4.207   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      11.384   4.207   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      15.385   6.517   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      14.052   4.207   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      12.718   6.517   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    9                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   11                                                       
CONECT    9    4   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14   28                                                  
CONECT   12    9   15                                                       
CONECT   13   10   15                                                       
CONECT   14   11   16   29                                                  
CONECT   15   12   13   22   30                                             
CONECT   16   14   18   23   31                                             
CONECT   17   19   20   21   32                                             
CONECT   18   16   19   24   33                                             
CONECT   19   17   18   25   34                                             
CONECT   20   17   26   27                                                  
CONECT   21   17                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   20                                                            
CONECT   28   11                                                            
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

Synonyms

Value	Source
(2S,3R,4R,5S,6E)-2-Amino-3,4,5,14-tetrahydroxy-6-icosenoate	Generator

Molecular Formula

C₂₀H₃₉NO₆

Average Mass

389.533

Monoisotopic Mass

389.27773798

IUPAC Name

(2S,3R,4R,5S,6E)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid

Traditional Name

(2S,3R,4R,5S,6E)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCC([H])(O)CCCCCC)=C(\[H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(N)C(O)=O

InChI Identifier

InChI=1S/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27)/b14-11+/t15?,16-,17-,18+,19+/m0/s1

InChI Key

UAPFYKYEEDCCTL-VVJBCHSWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Amino fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Unsaturated fatty acid
Hydroxy acid
1,3-aminoalcohol
Secondary alcohol
Amino acid
Amino acid or derivatives
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Primary amine
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	-0.02	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.05	ChemAxon
pKa (Strongest Basic)	8.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	144.24 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	105.35 m³·mol⁻¹	ChemAxon
Polarizability	45.6 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8605863

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10430435

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Sphingofungin B (MMDBc0019721)

MOL for #<Metabolite:0x00007fb4d0cf18b8>

3D MOL for #<Metabolite:0x00007fb4d0cf18b8>

3D SDF for #<Metabolite:0x00007fb4d0cf18b8>

3D-SDF for #<Metabolite:0x00007fb4d0cf18b8>

PDB for #<Metabolite:0x00007fb4d0cf18b8>

3D PDB for #<Metabolite:0x00007fb4d0cf18b8>

SMILES for #<Metabolite:0x00007fb4d0cf18b8>

INCHI for #<Metabolite:0x00007fb4d0cf18b8>

Structure for #<Metabolite:0x00007fb4d0cf18b8>

3D Structure for #<Metabolite:0x00007fb4d0cf18b8>