MiMeDB: Showing metabocard for Cyanidin 3-O-glucoside (MMDBc0033613)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:55:53 UTC

Update Date

2022-08-31 22:37:02 UTC

Metabolite ID

MMDBc0033613

Metabolite Identification

Common Name

Cyanidin 3-O-glucoside

Description

Cyanidin 3-O-glucoside is an anthocyanin, which is a class of polyphenol. Anthocyanins are plant pigments found in many red berries including grape and grape skin. The cell wall of S. cerevisiae is permeable to anthocyanins and as a consequence the anthocyanins can be retained by yeast during wine-making; this adsorption can have an influence on wine color. Anthocyanins can react with yeast metabolites to form pyranoanthocyanins, which are more stable pigments formed during wine ageing and are of great importance for the color of aged wines. [PMID: 12822951 ] [PMID: 17303275 ]

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223212D          

 33 35  0  0  1  0            999 V2000
   -1.3843   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -1.4695    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6170   -1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    1.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3843    1.4180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3843    2.2430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6698    2.6555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0447    2.2430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0447    1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    3.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    3.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    2.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -2.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
  8 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
  4 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  CHG  2  16   1  33  -1
M  END


  Mrv0541 02241223212D          

 33 35  0  0  1  0            999 V2000
   -1.3843   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -1.4695    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6170   -1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    1.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3843    1.4180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3843    2.2430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6698    2.6555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0447    2.2430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0447    1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    3.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    3.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    2.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -2.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
  8 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
  4 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  CHG  2  16   1  33  -1
M  END
> <DATABASE_ID>
MMDBc0033613

> <DATABASE_NAME>
MIME

> <SMILES>
[Cl-].OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1

> <INCHI_KEY>
YTMNONATNXDQJF-UBNZBFALSA-N

> <FORMULA>
C21H21ClO11

> <MOLECULAR_WEIGHT>
484.838

> <EXACT_MASS>
484.077239221

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.071780461948734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium chloride

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.38699999999999934

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457961070975373

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329617449456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
193.44

> <JCHEM_REFRACTIVITY>
116.25749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanidin 3-glucoside chloride

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.584  -1.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.918  -2.743   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.918  -4.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.584  -5.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.250  -4.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.250  -2.743   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.083  -1.973   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.083  -0.433   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.417   0.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.751  -0.433   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.084   0.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.418  -0.433   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.418  -1.973   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.084  -2.743   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.751  -1.973   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.417  -2.743   0.000  0.00  0.00           O+1
HETATM   17  O   UNK     0       6.752  -2.743   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.084   1.877   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.250   0.337   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.250   1.877   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.584   2.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.584   4.187   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.250   4.957   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.083   4.187   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.083   2.647   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.417   4.957   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.417   6.497   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.250   6.497   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.918   4.957   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.918   1.877   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.584  -6.593   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.251  -5.053   0.000  0.00  0.00           O+0
HETATM   33 Cl   UNK     0      10.932   0.000   0.000  0.00  0.00          Cl-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    7                                                       
CONECT   17   13                                                            
CONECT   18   11                                                            
CONECT   19    8   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31    4                                                            
CONECT   32    3                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

Synonyms

Not Available

Molecular Formula

C₂₁H₂₁ClO₁₁

Average Mass

484.838

Monoisotopic Mass

484.077239221

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium chloride

Traditional Name

cyanidin 3-glucoside chloride

CAS Registry Number

7084-24-4

SMILES

[Cl-].OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1

InChI Key

YTMNONATNXDQJF-UBNZBFALSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Primary alcohol
Organic zwitterion
Hydrocarbon derivative
Organic salt
Organic oxygen compound
Organic chloride salt
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.66 g/L	ALOGPS
logP	0.51	ALOGPS
logP	0.39	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	193.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.26 m³·mol⁻¹	ChemAxon
Polarizability	43.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

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

Not Available

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	Unknown

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chrysanthemin

METLIN ID

Not Available

PubChem Compound

197081

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for Cyanidin 3-O-glucoside (MMDBc0033613)

MOL for #<Metabolite:0x00007f12182d9a70>

3D MOL for #<Metabolite:0x00007f12182d9a70>

3D SDF for #<Metabolite:0x00007f12182d9a70>

3D-SDF for #<Metabolite:0x00007f12182d9a70>

PDB for #<Metabolite:0x00007f12182d9a70>

3D PDB for #<Metabolite:0x00007f12182d9a70>

SMILES for #<Metabolite:0x00007f12182d9a70>

INCHI for #<Metabolite:0x00007f12182d9a70>

Structure for #<Metabolite:0x00007f12182d9a70>

3D Structure for #<Metabolite:0x00007f12182d9a70>