MiMeDB: Showing metabocard for Asperiamide C (MMDBc0004097)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:14:29 UTC

Update Date

2022-08-31 06:21:50 UTC

Metabolite ID

MMDBc0004097

Metabolite Identification

Common Name

Asperiamide C

Description

Asperiamide C belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. Based on a literature review very few articles have been published on Asperiamide C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100142D          

 68 68  0  0  1  0            999 V2000
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
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 43 52  1  6  0  0  0
 53 44  1  0  0  0  0
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 60 33  1  0  0  0  0
 61 37  1  0  0  0  0
 38 62  1  6  0  0  0
 39 63  1  1  0  0  0
 40 64  1  6  0  0  0
 41 65  1  1  0  0  0
 42 66  1  6  0  0  0
 43 67  1  1  0  0  0
 45 68  1  6  0  0  0
M  END


  Mrv1652305152100142D          

 68 68  0  0  1  0            999 V2000
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  -14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
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 41 65  1  1  0  0  0
 42 66  1  6  0  0  0
 43 67  1  1  0  0  0
 45 68  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004097

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)C(O)=NC([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CC\C([H])=C(/C)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H83NO9/c1-4-6-8-10-12-14-16-18-20-22-24-28-33-39(49)44(53)46-37(35-54-45-43(52)42(51)41(50)40(34-47)55-45)38(48)32-29-25-27-31-36(3)30-26-23-21-19-17-15-13-11-9-7-5-2/h28-29,31-33,37-43,45,47-52H,4-27,30,34-35H2,1-3H3,(H,46,53)/b32-29+,33-28+,36-31+/t37?,38-,39-,40-,41-,42+,43-,45-/m1/s1

> <INCHI_KEY>
FLCIOTVHCJKHJR-LWZWQNNYSA-N

> <FORMULA>
C45H83NO9

> <MOLECULAR_WEIGHT>
782.157

> <EXACT_MASS>
781.606783257

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.69742100379383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3E)-2-hydroxy-N-[(3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosa-4,8-dien-2-yl]hexadec-3-enimidic acid

> <ALOGPS_LOGP>
7.80

> <JCHEM_LOGP>
10.49675778266667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19989163817087

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.70226240386384

> <JCHEM_PKA_STRONGEST_BASIC>
1.5585268417348062

> <JCHEM_POLAR_SURFACE_AREA>
172.42999999999998

> <JCHEM_REFRACTIVITY>
224.96810000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3E)-2-hydroxy-N-[(3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosa-4,8-dien-2-yl]hexadec-3-enimidic 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      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -26.674   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.340   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -24.006   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.673   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0       4.001   3.850   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.001   8.470   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.002   4.620   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.667   4.620   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.668   6.930   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   36                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   26                                                       
CONECT   24   22   28                                                       
CONECT   25   27   29                                                       
CONECT   26   23   30                                                       
CONECT   27   25   31                                                       
CONECT   28   24   33   56                                                  
CONECT   29   25   32   57                                                  
CONECT   30   26   36                                                       
CONECT   31   27   36   58                                                  
CONECT   32   29   38   59                                                  
CONECT   33   28   39   60                                                  
CONECT   34   40   47                                                       
CONECT   35   37   54                                                       
CONECT   36    3   30   31                                                  
CONECT   37   35   38   46   61                                             
CONECT   38   32   37   48   62                                             
CONECT   39   33   44   49   63                                             
CONECT   40   34   41   55   64                                             
CONECT   41   40   42   50   65                                             
CONECT   42   41   43   51   66                                             
CONECT   43   42   45   52   67                                             
CONECT   44   39   46   53                                                  
CONECT   45   43   54   55   68                                             
CONECT   46   37   44                                                       
CONECT   47   34                                                            
CONECT   48   38                                                            
CONECT   49   39                                                            
CONECT   50   41                                                            
CONECT   51   42                                                            
CONECT   52   43                                                            
CONECT   53   44                                                            
CONECT   54   35   45                                                       
CONECT   55   40   45                                                       
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   39                                                            
CONECT   64   40                                                            
CONECT   65   41                                                            
CONECT   66   42                                                            
CONECT   67   43                                                            
CONECT   68   45                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  136    0
END

Synonyms

Not Available

Molecular Formula

C₄₅H₈₃NO₉

Average Mass

782.157

Monoisotopic Mass

781.606783257

IUPAC Name

(2R,3E)-2-hydroxy-N-[(3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosa-4,8-dien-2-yl]hexadec-3-enimidic acid

Traditional Name

(2R,3E)-2-hydroxy-N-[(3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosa-4,8-dien-2-yl]hexadec-3-enimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)C(O)=NC([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CC\C([H])=C(/C)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C45H83NO9/c1-4-6-8-10-12-14-16-18-20-22-24-28-33-39(49)44(53)46-37(35-54-45-43(52)42(51)41(50)40(34-47)55-45)38(48)32-29-25-27-31-36(3)30-26-23-21-19-17-15-13-11-9-7-5-2/h28-29,31-33,37-43,45,47-52H,4-27,30,34-35H2,1-3H3,(H,46,53)/b32-29+,33-28+,36-31+/t37?,38-,39-,40-,41-,42+,43-,45-/m1/s1

InChI Key

FLCIOTVHCJKHJR-LWZWQNNYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosyl-N-acylsphingosines

Alternative Parents

Substituents

Glycosyl-n-acylsphingosine
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
N-acyl-amine
Oxane
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	7.8	ALOGPS
logP	10.5	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	1.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	172.43 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	224.97 m³·mol⁻¹	ChemAxon
Polarizability	97.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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_1_7) - 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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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

Metabolic Reactions

Not Available

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

Source Type	Source Sub-type	Species	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

C00048619

Chemspider ID

78440825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584034

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

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 Asperiamide C (MMDBc0004097)

MOL for #<Metabolite:0x00007f46d6aa4050>

3D MOL for #<Metabolite:0x00007f46d6aa4050>

3D SDF for #<Metabolite:0x00007f46d6aa4050>

3D-SDF for #<Metabolite:0x00007f46d6aa4050>

PDB for #<Metabolite:0x00007f46d6aa4050>

3D PDB for #<Metabolite:0x00007f46d6aa4050>

SMILES for #<Metabolite:0x00007f46d6aa4050>

INCHI for #<Metabolite:0x00007f46d6aa4050>

Structure for #<Metabolite:0x00007f46d6aa4050>

3D Structure for #<Metabolite:0x00007f46d6aa4050>