MiMeDB: Showing metabocard for Asperterpenoid C (MMDBc0025635)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:22:03 UTC

Update Date

2022-08-31 06:50:47 UTC

Metabolite ID

MMDBc0025635

Metabolite Identification

Common Name

Asperterpenoid C

Description

Asperterpenoid C belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Asperterpenoid C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117222D          

 35 39  0  0  1  0            999 V2000
    0.1820    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    4.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    3.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    1.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    4.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    1.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    4.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    3.5100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6815    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.2409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2202    3.5566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2052    2.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0467    2.8627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8700    2.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7318    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    2.1762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0225    3.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2357    2.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3621    1.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    1.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405    1.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    3.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117    4.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    2.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    2.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    2.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    3.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  6  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23  3  1  1  0  0  0
 23  7  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  4  1  6  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  8  1  0  0  0  0
 25 10  1  0  0  0  0
 25 12  1  6  0  0  0
 25 21  1  0  0  0  0
 26 12  1  0  0  0  0
 19 27  1  6  0  0  0
 28 22  2  0  0  0  0
 29 22  1  0  0  0  0
 15 30  1  1  0  0  0
 17 31  1  1  0  0  0
 18 32  1  6  0  0  0
 19 33  1  1  0  0  0
 20 34  1  6  0  0  0
 21 35  1  1  0  0  0
M  END


  Mrv1652305152117222D          

 35 39  0  0  1  0            999 V2000
    0.1820    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    4.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    3.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    1.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    4.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    1.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    4.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    3.5100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6815    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.2409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2202    3.5566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2052    2.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0467    2.8627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8700    2.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7318    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    2.1762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0225    3.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2357    2.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3621    1.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    1.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405    1.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    3.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117    4.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    2.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    2.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    2.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    3.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  6  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23  3  1  1  0  0  0
 23  7  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  4  1  6  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  8  1  0  0  0  0
 25 10  1  0  0  0  0
 25 12  1  6  0  0  0
 25 21  1  0  0  0  0
 26 12  1  0  0  0  0
 19 27  1  6  0  0  0
 28 22  2  0  0  0  0
 29 22  1  0  0  0  0
 15 30  1  1  0  0  0
 17 31  1  1  0  0  0
 18 32  1  6  0  0  0
 19 33  1  1  0  0  0
 20 34  1  6  0  0  0
 21 35  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025635

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12C[C@@]1(C)[C@]1([H])CCC(C(O)=O)=C1C[C@@]1(CO)CC[C@]3(C)[C@]([H])(O)C[C@]([H])(C(C)C)[C@@]3([H])[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O4/c1-13(2)15-9-19(27)23(3)7-8-25(12-26)10-16-14(22(28)29)5-6-17(16)24(4)11-18(24)21(25)20(15)23/h13,15,17-21,26-27H,5-12H2,1-4H3,(H,28,29)/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1

> <INCHI_KEY>
HOJAIZSMUNKBJQ-SXFKLJQYSA-N

> <FORMULA>
C25H38O4

> <MOLECULAR_WEIGHT>
402.575

> <EXACT_MASS>
402.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.115783263266515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-(propan-2-yl)pentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8-carboxylic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
3.323576193333332

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.105066857536965

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.531971013792215

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5478636402084182

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
112.45289999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-17-isopropyl-4,14-dimethylpentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8-carboxylic 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       0.340   9.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.908   8.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.116   2.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.678   8.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.234   5.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.316   6.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.782   2.682   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.319   2.583   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.445   6.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.678   3.537   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.583   8.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.751   2.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.416   8.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.342   4.049   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.999   6.552   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.872   4.510   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.856   6.050   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.144   6.639   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.383   4.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.954   5.344   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.491   5.245   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.833   2.590   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.100   4.062   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.642   6.997   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.173   3.864   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.276   2.223   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.591   3.524   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.342   2.285   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.814   1.435   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       2.509   6.854   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       7.115   7.568   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.117   5.445   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.782   5.122   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.636   3.963   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.707   6.570   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    6   14                                                       
CONECT    6    5   17                                                       
CONECT    7    8   23                                                       
CONECT    8    7   25                                                       
CONECT    9   15   19                                                       
CONECT   10   16   25                                                       
CONECT   11   18   24                                                       
CONECT   12   25   26                                                       
CONECT   13    1    2   15                                                  
CONECT   14    5   16   22                                                  
CONECT   15    9   13   20   30                                             
CONECT   16   10   14   17                                                  
CONECT   17    6   16   24   31                                             
CONECT   18   11   21   24   32                                             
CONECT   19    9   23   27   33                                             
CONECT   20   15   21   23   34                                             
CONECT   21   18   20   25   35                                             
CONECT   22   14   28   29                                                  
CONECT   23    3    7   19   20                                             
CONECT   24    4   11   17   18                                             
CONECT   25    8   10   12   21                                             
CONECT   26   12                                                            
CONECT   27   19                                                            
CONECT   28   22                                                            
CONECT   29   22                                                            
CONECT   30   15                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₃₈O₄

Average Mass

402.575

Monoisotopic Mass

402.277009704

IUPAC Name

(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-(propan-2-yl)pentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8-carboxylic acid

Traditional Name

(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-17-isopropyl-4,14-dimethylpentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]1(C)[C@]1([H])CCC(C(O)=O)=C1C[C@@]1(CO)CC[C@]3(C)[C@]([H])(O)C[C@]([H])(C(C)C)[C@@]3([H])[C@]21[H]

InChI Identifier

InChI=1S/C25H38O4/c1-13(2)15-9-19(27)23(3)7-8-25(12-26)10-16-14(22(28)29)5-6-17(16)24(4)11-18(24)21(25)20(15)23/h13,15,17-21,26-27H,5-12H2,1-4H3,(H,28,29)/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1

InChI Key

HOJAIZSMUNKBJQ-SXFKLJQYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.035 g/L	ALOGPS
logP	2.04	ALOGPS
logP	3.32	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-0.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.45 m³·mol⁻¹	ChemAxon
Polarizability	46.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	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

Metabolic Reactions

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	2	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682259

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Asperterpenoid C (MMDBc0025635)

MOL for #<Metabolite:0x00007fecbb1a9a78>

3D MOL for #<Metabolite:0x00007fecbb1a9a78>

3D SDF for #<Metabolite:0x00007fecbb1a9a78>

3D-SDF for #<Metabolite:0x00007fecbb1a9a78>

PDB for #<Metabolite:0x00007fecbb1a9a78>

3D PDB for #<Metabolite:0x00007fecbb1a9a78>

SMILES for #<Metabolite:0x00007fecbb1a9a78>

INCHI for #<Metabolite:0x00007fecbb1a9a78>

Structure for #<Metabolite:0x00007fecbb1a9a78>

3D Structure for #<Metabolite:0x00007fecbb1a9a78>