MiMeDB: Showing metabocard for Sterhirsutin J (MMDBc0016696)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:16:54 UTC

Update Date

2022-08-31 06:41:28 UTC

Metabolite ID

MMDBc0016696

Metabolite Identification

Common Name

Sterhirsutin J

Description

9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0²,⁶]undec-8-ene-4-carboxylic acid belongs to the class of organic compounds known as linear triquinanes. These are triquinane with a structure based on a [6.3.0.0^2,6] undecane carbon skeleton. Based on a literature review very few articles have been published on 9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0²,⁶]undec-8-ene-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109162D          

 35 38  0  0  0  0            999 V2000
   -5.5513   -3.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019   -1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -2.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664   -2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -3.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    0.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -0.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  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
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  2  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 18  2  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 27  5  1  0  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 28 15  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  1  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
 35 24  1  0  0  0  0
 35 25  1  0  0  0  0
M  END


  Mrv1652305152109162D          

 35 38  0  0  0  0            999 V2000
   -5.5513   -3.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019   -1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -2.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664   -2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -3.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    0.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -0.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  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
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  2  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 18  2  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 27  5  1  0  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 28 15  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  1  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
 35 24  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016696

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC1=C(O)C=C(C)C(C(=O)OC2=C3CC4CC(C)(CC4C3(C)C(=C)C2=O)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O7/c1-13(2)7-8-17-20(29)9-14(3)21(23(17)31)25(32)35-24-18-10-16-11-27(5,26(33)34)12-19(16)28(18,6)15(4)22(24)30/h7,9,16,19,29,31H,4,8,10-12H2,1-3,5-6H3,(H,33,34)

> <INCHI_KEY>
PXLMNSODUBZTGS-UHFFFAOYSA-N

> <FORMULA>
C28H32O7

> <MOLECULAR_WEIGHT>
480.557

> <EXACT_MASS>
480.21480337

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.62502944032558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
6.3688675576666665

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.460450492546668

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.039729542159788

> <JCHEM_PKA_STRONGEST_BASIC>
-4.059160399923564

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
132.89419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-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     -10.362  -5.875   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.084  -3.223   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.107   2.508   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.782   2.639   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.926  -4.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.020  -3.545   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.331  -5.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.076  -1.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.862  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.092   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.457  -4.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.426  -4.027   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.322  -0.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.489  -3.706   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.846   1.175   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.863  -5.112   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.052  -2.621   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.584  -2.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.744   0.548   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.337   1.175   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.768  -6.358   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.210  -1.053   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.773   0.032   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.990   1.454   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.905  -0.983   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   13                                                       
CONECT    8    7   17                                                       
CONECT    9   14   20                                                       
CONECT   10   16   18                                                       
CONECT   11   16   27                                                       
CONECT   12   19   27                                                       
CONECT   13    1    2    7                                                  
CONECT   14    3    9   21                                                  
CONECT   15    4   22   28                                                  
CONECT   16   10   11   19                                                  
CONECT   17    8   20   23                                                  
CONECT   18   10   24   28                                                  
CONECT   19   12   16   28                                                  
CONECT   20    9   17   29                                                  
CONECT   21   14   23   25                                                  
CONECT   22   15   24   30                                                  
CONECT   23   17   21   31                                                  
CONECT   24   18   22   35                                                  
CONECT   25   21   32   35                                                  
CONECT   26   27   33   34                                                  
CONECT   27    5   11   12   26                                             
CONECT   28    6   15   18   19                                             
CONECT   29   20                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   26                                                            
CONECT   35   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

Synonyms

Value	Source
9-[2,4-Dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0,]undec-8-ene-4-carboxylate	Generator

Molecular Formula

C₂₈H₃₂O₇

Average Mass

480.557

Monoisotopic Mass

480.21480337

IUPAC Name

9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid

Traditional Name

9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C=C(C)C(C(=O)OC2=C3CC4CC(C)(CC4C3(C)C(=C)C2=O)C(O)=O)=C1O

InChI Identifier

InChI=1S/C28H32O7/c1-13(2)7-8-17-20(29)9-14(3)21(23(17)31)25(32)35-24-18-10-16-11-27(5,26(33)34)12-19(16)28(18,6)15(4)22(24)30/h7,9,16,19,29,31H,4,8,10-12H2,1-3,5-6H3,(H,33,34)

InChI Key

PXLMNSODUBZTGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear triquinanes. These are triquinane with a structure based on a [6.3.0.0^2,6] Undecane carbon skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Linear triquinanes

Alternative Parents

Substituents

Linear triquinane sesquiterpenoid
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Resorcinol
M-cresol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Enol ester
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0086 g/L	ALOGPS
logP	4.45	ALOGPS
logP	6.37	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.04	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.89 m³·mol⁻¹	ChemAxon
Polarizability	51.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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

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	Basidiomycota	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

Not Available

Chemspider ID

78443708

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587696

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 Sterhirsutin J (MMDBc0016696)

MOL for #<Metabolite:0x00007fed14f20bd0>

3D MOL for #<Metabolite:0x00007fed14f20bd0>

3D SDF for #<Metabolite:0x00007fed14f20bd0>

3D-SDF for #<Metabolite:0x00007fed14f20bd0>

PDB for #<Metabolite:0x00007fed14f20bd0>

3D PDB for #<Metabolite:0x00007fed14f20bd0>

SMILES for #<Metabolite:0x00007fed14f20bd0>

INCHI for #<Metabolite:0x00007fed14f20bd0>

Structure for #<Metabolite:0x00007fed14f20bd0>

3D Structure for #<Metabolite:0x00007fed14f20bd0>