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Showing metabocard for Pelargonidin (HMDB0003263)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 15:12:45 UTC
Update Date2020-07-07 18:02:59 UTC
HMDB IDHMDB0003263
Secondary Accession Numbers
  • HMDB0125089
  • HMDB03263
Metabolite Identification
Common NamePelargonidin
DescriptionPelargonidin, also known as pelargonidin chloride (CAS: 134-04-3) is an anthocyanin. Anthocyanins are water-soluble glycosides and acylglycosides of anthocyanidins, which are polyhydroxy and polymethoxyl derivatives of a 2-phenylbenzopyrylium (flavylium) cation. They are widely distributed in foods of plant origin, especially in fruits and vegetables with dark red and blue colours. Numerous epidemiologic and clinical trials show that fruits and vegetables, many of which are rich in anthocyanins, may be related to the decreased incidence of many chronic and degenerative diseases, including heart disease, cancer, and aging. Antioxidant mechanisms were suggested as potential means of disease prevention. Anthocyanins are strong antioxidants in vitro. In most cases, fruits and vegetables with high anthocyanin content were shown to have higher antioxidant capacity than other fruits and vegetables. Whether anthocyanins are effective antioxidants in vivo remains an open question primarily because of the relatively low apparent absorption of anthocyanins compared with other phenolic compounds (PMID: 15465754 ). BioTransformer predicts that pelargonidin is a product of 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium metabolism via a glycoside-hydrolysis reaction occurring in human gut microbiota and catalyzed by an EC.3.2.1.X enzyme (PMID: 30612223 ).
Structure
Data?1594144979
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003263 (Pelargonidin)


  Mrv1652307072020022D          

 20 22  0  0  0  0            999 V2000
   -1.0360   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.4331    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.1074    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793    0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    1.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
  8 11  1  0  0  0  0
 17  3  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 16  1  0  0  0  0
M  CHG  1  10   1
M  END
Download

3D MOL for HMDB0003263 (Pelargonidin)

HMDB0003263
     RDKit          3D
Pelargonidin
 31 33  0  0  0  0  0  0  0  0999 V2000
    5.8848    1.5016   -0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    1.0651   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -0.1183   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -0.5315   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    0.1881   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -0.2169   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.6020    0.3490 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.6490    0.3780    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    1.3045    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    1.0497    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884    1.9428    2.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -0.0921    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -1.0257    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -2.1464   -0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -0.7646    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -1.6666   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -1.3389   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.2512   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    1.3924    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.8295    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    1.1750    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -0.7319   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -1.4758   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    2.1968    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    1.8293    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097   -0.3197    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -2.8775   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -2.5793   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -3.1058   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.0134    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    2.7739    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 17  6  1  0
 15  8  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 16 28  1  0
 18 29  1  0
 19 30  1  0
 20 31  1  0
M  CHG  1   7   1
M  END
Download

3D SDF for HMDB0003263 (Pelargonidin)


  Mrv1652307072020022D          

 20 22  0  0  0  0            999 V2000
   -1.0360   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.4331    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.1074    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793    0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    1.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
  8 11  1  0  0  0  0
 17  3  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 16  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
HMDB0003263

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1

> <INCHI_KEY>
XVFMGWDSJLBXDZ-UHFFFAOYSA-O

> <FORMULA>
C15H11O5

> <MOLECULAR_WEIGHT>
271.2448

> <EXACT_MASS>
271.060648462

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.163354859573197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2H-chromen-2-ylium

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
-0.4951020789999998

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.191662251989518

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.506619464846987

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9066899649625246

> <JCHEM_POLAR_SURFACE_AREA>
94.06

> <JCHEM_REFRACTIVITY>
72.1794

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2H-chromen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003263 (Pelargonidin)

HMDB0003263
     RDKit          3D
Pelargonidin
 31 33  0  0  0  0  0  0  0  0999 V2000
    5.8848    1.5016   -0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    1.0651   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -0.1183   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -0.5315   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    0.1881   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -0.2169   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.6020    0.3490 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.6490    0.3780    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    1.3045    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    1.0497    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884    1.9428    2.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -0.0921    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -1.0257    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -2.1464   -0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -0.7646    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -1.6666   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -1.3389   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.2512   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    1.3924    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.8295    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    1.1750    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -0.7319   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -1.4758   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    2.1968    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    1.8293    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097   -0.3197    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -2.8775   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -2.5793   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -3.1058   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.0134    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    2.7739    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 17  6  1  0
 15  8  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 16 28  1  0
 18 29  1  0
 19 30  1  0
 20 31  1  0
M  CHG  1   7   1
M  END
Download

PDB for HMDB0003263 (Pelargonidin)

HEADER    PROTEIN                                 07-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUL-20         0                                  
HETATM    1  C   UNK     0      -1.934  -1.502   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.934   0.038   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.268  -2.272   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.268   0.808   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.601  -1.502   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.601   0.038   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.734  -1.502   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.734   0.038   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.600  -2.272   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.600   0.808   0.000  0.00  0.00           O+1
HETATM   11  C   UNK     0       2.067   0.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.067   2.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.401   0.038   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.401   3.118   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.735   0.808   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.735   2.348   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.268  -3.812   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.935   0.808   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.067  -2.272   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.068   3.118   0.000  0.00  0.00           O+0
CONECT    1    3    9    2                                                  
CONECT    2    4   10    1                                                  
CONECT    3    1    5   17                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5   18                                                  
CONECT    7    8    9   19                                                  
CONECT    8    7   10   11                                                  
CONECT    9    7    1                                                       
CONECT   10    8    2                                                       
CONECT   11   12   13    8                                                  
CONECT   12   11   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   16                                                       
CONECT   16   14   15   20                                                  
CONECT   17    3                                                            
CONECT   18    6                                                            
CONECT   19    7                                                            
CONECT   20   16                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END
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3D PDB for HMDB0003263 (Pelargonidin)

COMPND    HMDB0003263
HETATM    1  O1  UNL     1       5.885   1.502  -0.551  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.545   1.065  -0.494  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.156  -0.118  -1.058  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.827  -0.531  -0.990  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.856   0.188  -0.379  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.464  -0.217  -0.292  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.387   0.602   0.349  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -1.649   0.378   0.507  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.428   1.304   1.191  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.766   1.050   1.348  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.588   1.943   2.024  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.349  -0.092   0.849  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.565  -1.026   0.159  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.143  -2.146  -0.330  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.239  -0.765   0.008  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.438  -1.667  -0.668  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.078  -1.339  -0.790  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.716  -2.251  -1.471  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.280   1.392   0.189  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.583   1.829   0.140  1.00  0.00           C  
HETATM   21  H1  UNL     1       6.445   1.175   0.252  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.896  -0.732  -1.559  1.00  0.00           H  
HETATM   23  H3  UNL     1       2.642  -1.476  -1.468  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.956   2.197   1.578  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.701   1.829   3.019  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.410  -0.320   0.959  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.698  -2.877  -0.830  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.778  -2.579  -1.095  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.419  -3.106  -1.874  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.558   2.013   0.690  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.902   2.774   0.588  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3    3   20
CONECT    3    4   22
CONECT    4    5    5   23
CONECT    5    6   19
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   24
CONECT   10   11   12   12
CONECT   11   25
CONECT   12   13   26
CONECT   13   14   15   15
CONECT   14   27
CONECT   15   16
CONECT   16   17   17   28
CONECT   17   18
CONECT   18   29
CONECT   19   20   20   30
CONECT   20   31
END
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SMILES for HMDB0003263 (Pelargonidin)

OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O
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INCHI for HMDB0003263 (Pelargonidin)

InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyryliumChEBI
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chlorideKegg
3,4',5,7-Tetrahydroxyflavylium chlorideKegg
Pelargonidin chlorideKegg
Pelargonidol chlorideKegg
PelargonidineMeSH
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chlorideMeSH
PelargonidinHMDB
PelarogonidinHMDB
Chemical FormulaC15H11O5
Average Molecular Weight271.2448
Monoisotopic Molecular Weight271.060648462
IUPAC Name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2H-chromen-2-ylium
Traditional Name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2H-chromen-2-ylium
CAS Registry Number7690-51-9
SMILES
OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O
InChI Identifier
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1
InChI KeyXVFMGWDSJLBXDZ-UHFFFAOYSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassHydroxyflavonoids
Direct Parent7-hydroxyflavonoids
Alternative Parents
Substituents
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Anthocyanidin
  • 1-benzopyran
  • Benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource