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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:38:00 UTC

Update Date

2021-09-23 05:38:00 UTC

HMDB ID

HMDB0302006

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside

Description

5-carboxypyranopelargonidin 3-o-beta-glucopyranoside is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 5-carboxypyranopelargonidin 3-o-beta-glucopyranoside can be found in strawberry, which makes 5-carboxypyranopelargonidin 3-o-beta-glucopyranoside a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241212162D          

 36 40  0  0  0  0            999 V2000
   -4.8911    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055    3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    4.0072    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4621    2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    5.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3200    4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102    5.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    0.2137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7957    0.2137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3832    0.9282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7957    1.6426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6207    1.6426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0332    2.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    2.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -0.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13  8  1  0  0  0  0
  5  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  9 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 29 32  1  6  0  0  0
 26 33  1  1  0  0  0
 27 34  1  6  0  0  0
 28 35  1  1  0  0  0
 33 36  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0302006
     RDKit          3D
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside
 57 61  0  0  0  0  0  0  0  0999 V2000
   -1.0165   -6.1386   -1.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -4.9661   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -4.7438   -2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -3.8983   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -2.6602   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.6005   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -0.2691   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    0.0419   -1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.1367   -0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0319    1.1594   -1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    1.5470   -0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6103    2.8922   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    2.8237   -1.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.4617   -0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1522    0.8107    0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -0.8014    0.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3531   -1.9077   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -1.1040   -0.3800 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5615   -1.9735    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.7149    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    2.1278    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    2.8219   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    4.1653   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    4.8748    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    6.2034    0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    4.2089    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.8786    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    0.3274    0.6717 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4526   -0.8871    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -1.2009    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515   -2.4888    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604   -2.7934    1.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -3.4898    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -3.2079    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -1.9043    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -4.1808   -0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -4.3476   -3.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -2.4614   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.3844    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    1.5513    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    3.6730   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    3.1746    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    2.3985   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.4419   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    0.8476    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.7016    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -2.4608    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -1.6385   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -1.6181    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    2.3505   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    4.6619   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    6.5307    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    4.7752    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    2.4262    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -0.3962    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -3.0601    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -4.5116    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36  4  1  0
 35  6  2  0
 18  9  1  0
 27 21  1  0
 35 29  1  0
  3 37  1  0
  5 38  1  0
  9 39  1  1
 11 40  1  1
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  6
 15 45  1  0
 16 46  1  1
 17 47  1  0
 18 48  1  6
 19 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
M  CHG  1  28   1
M  END


  Mrv0541 02241212162D          

 36 40  0  0  0  0            999 V2000
   -4.8911    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055    3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    4.0072    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4621    2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    5.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3200    4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102    5.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    0.2137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7957    0.2137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3832    0.9282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7957    1.6426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6207    1.6426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0332    2.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    2.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -0.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13  8  1  0  0  0  0
  5  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  9 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 29 32  1  6  0  0  0
 26 33  1  1  0  0  0
 27 34  1  6  0  0  0
 28 35  1  1  0  0  0
 33 36  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0302006

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O12/c25-8-16-18(28)19(29)20(30)24(35-16)36-22-12-7-15(23(31)32)33-13-5-11(27)6-14(17(12)13)34-21(22)9-1-3-10(26)4-2-9/h1-7,16,18-20,24-25,28-30H,8H2,(H2-,26,27,31,32)/p+1/t16-,18-,19+,20-,24+/m1/s1

> <INCHI_KEY>
AXDSYHMPWOHFSW-KXJGTOPRSA-O

> <FORMULA>
C24H21O12

> <MOLECULAR_WEIGHT>
501.4163

> <EXACT_MASS>
501.103301136

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.756508985928384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-carboxy-11-hydroxy-3-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
0.8919999999999992

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.228713552512732

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.273991215654585

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092382294645

> <JCHEM_POLAR_SURFACE_AREA>
199.50999999999996

> <JCHEM_REFRACTIVITY>
129.46689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-carboxy-11-hydroxy-3-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302006
     RDKit          3D
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside
 57 61  0  0  0  0  0  0  0  0999 V2000
   -1.0165   -6.1386   -1.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -4.9661   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -4.7438   -2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -3.8983   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -2.6602   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.6005   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -0.2691   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    0.0419   -1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.1367   -0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0319    1.1594   -1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    1.5470   -0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6103    2.8922   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    2.8237   -1.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.4617   -0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1522    0.8107    0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -0.8014    0.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3531   -1.9077   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -1.1040   -0.3800 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5615   -1.9735    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.7149    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    2.1278    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    2.8219   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    4.1653   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    4.8748    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    6.2034    0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    4.2089    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.8786    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    0.3274    0.6717 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4526   -0.8871    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -1.2009    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515   -2.4888    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604   -2.7934    1.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -3.4898    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -3.2079    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -1.9043    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -4.1808   -0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -4.3476   -3.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -2.4614   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.3844    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    1.5513    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    3.6730   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    3.1746    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    2.3985   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.4419   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    0.8476    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.7016    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -2.4608    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -1.6385   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -1.6181    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    2.3505   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    4.6619   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    6.5307    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    4.7752    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    2.4262    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -0.3962    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -3.0601    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -4.5116    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36  4  1  0
 35  6  2  0
 18  9  1  0
 27 21  1  0
 35 29  1  0
  3 37  1  0
  5 38  1  0
  9 39  1  1
 11 40  1  1
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  6
 15 45  1  0
 16 46  1  1
 17 47  1  0
 18 48  1  6
 19 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
M  CHG  1  28   1
M  END

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      -9.130   7.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.464   6.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.464   5.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.130   4.345   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.796   5.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.796   6.710   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.463   7.480   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -6.463   4.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.129   5.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.129   6.710   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.130   2.805   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.796   2.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.463   2.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.795   7.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.462   9.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.795   9.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.462   6.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.128   7.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.128   9.020   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -11.797   7.480   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.206   9.790   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.772   0.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.426  -0.199   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.093  -0.241   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.795   1.733   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.025   0.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.485   0.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.715   1.733   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.485   3.066   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.025   3.066   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.795   4.400   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.715   4.400   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.795  -0.935   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.715  -0.935   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.825   1.733   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.025  -2.268   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    6    8    4                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    9   13    5                                                  
CONECT    9    8   10   31                                                  
CONECT   10    7    9   14                                                  
CONECT   11    4   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13    8   12                                                       
CONECT   14   10   16   17                                                  
CONECT   15   16   19                                                       
CONECT   16   14   15                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   15   18   21                                                  
CONECT   20    2                                                            
CONECT   21   19                                                            
CONECT   22   12   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26   30                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   32                                                  
CONECT   30   25   29   31                                                  
CONECT   31    9   30                                                       
CONECT   32   29                                                            
CONECT   33   26   36                                                       
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0302006
HETATM    1  O1  UNL     1      -1.016  -6.139  -1.864  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.567  -4.966  -1.872  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.624  -4.744  -2.522  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.307  -3.898  -1.205  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.850  -2.660  -1.203  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.570  -1.601  -0.549  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.145  -0.269  -0.521  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.066   0.042  -1.127  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.305   0.137  -0.425  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.032   1.159  -1.001  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.052   1.547  -0.177  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.610   2.892  -0.593  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.098   2.824  -1.885  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.123   0.462  -0.311  1.00  0.00           C  
HETATM   15  O6  UNL     1       5.152   0.811   0.546  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.503  -0.801   0.167  1.00  0.00           C  
HETATM   17  O7  UNL     1       4.353  -1.908  -0.016  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.125  -1.104  -0.380  1.00  0.00           C  
HETATM   19  O8  UNL     1       1.562  -1.973   0.600  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.866   0.715   0.089  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.542   2.128   0.178  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.666   2.822  -0.593  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.367   4.165  -0.407  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.968   4.875   0.600  1.00  0.00           C  
HETATM   25  O9  UNL     1      -0.654   6.203   0.763  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.857   4.209   1.396  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.144   2.879   1.202  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.002   0.327   0.672  1.00  0.00           O1+
HETATM   29  C19 UNL     1      -3.453  -0.887   0.688  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.662  -1.201   1.325  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.152  -2.489   1.340  1.00  0.00           C  
HETATM   32  O11 UNL     1      -6.360  -2.793   1.982  1.00  0.00           O  
HETATM   33  C22 UNL     1      -4.439  -3.490   0.715  1.00  0.00           C  
HETATM   34  C23 UNL     1      -3.246  -3.208   0.081  1.00  0.00           C  
HETATM   35  C24 UNL     1      -2.760  -1.904   0.080  1.00  0.00           C  
HETATM   36  O12 UNL     1      -2.506  -4.181  -0.564  1.00  0.00           O  
HETATM   37  H1  UNL     1       0.724  -4.348  -3.438  1.00  0.00           H  
HETATM   38  H2  UNL     1       0.066  -2.461  -1.718  1.00  0.00           H  
HETATM   39  H3  UNL     1       1.105   0.384   0.660  1.00  0.00           H  
HETATM   40  H4  UNL     1       2.729   1.551   0.876  1.00  0.00           H  
HETATM   41  H5  UNL     1       2.827   3.673  -0.531  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.432   3.175   0.108  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.977   2.399  -1.945  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.423   0.442  -1.368  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.761   0.848   1.459  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.380  -0.702   1.289  1.00  0.00           H  
HETATM   47  H11 UNL     1       4.416  -2.461   0.804  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.245  -1.639  -1.331  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.750  -1.618   1.506  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.197   2.351  -1.416  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.344   4.662  -1.058  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.115   6.531   1.365  1.00  0.00           H  
HETATM   53  H17 UNL     1      -2.338   4.775   2.200  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.860   2.426   1.876  1.00  0.00           H  
HETATM   55  H19 UNL     1      -5.187  -0.396   1.799  1.00  0.00           H  
HETATM   56  H20 UNL     1      -6.403  -3.060   2.943  1.00  0.00           H  
HETATM   57  H21 UNL     1      -4.812  -4.512   0.715  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   37
CONECT    4    5    5   36
CONECT    5    6   38
CONECT    6    7   35   35
CONECT    7    8   20   20
CONECT    8    9
CONECT    9   10   18   39
CONECT   10   11
CONECT   11   12   14   40
CONECT   12   13   41   42
CONECT   13   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   18   46
CONECT   17   47
CONECT   18   19   48
CONECT   19   49
CONECT   20   21   28
CONECT   21   22   22   27
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   26
CONECT   25   52
CONECT   26   27   27   53
CONECT   27   54
CONECT   28   29   29
CONECT   29   30   35
CONECT   30   31   31   55
CONECT   31   32   33
CONECT   32   56
CONECT   33   34   34   57
CONECT   34   35   36
END

HMDB0302006
     RDKit          3D
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside
 57 61  0  0  0  0  0  0  0  0999 V2000
   -1.0165   -6.1386   -1.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -4.9661   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -4.7438   -2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -3.8983   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -2.6602   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.6005   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -0.2691   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    0.0419   -1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.1367   -0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0319    1.1594   -1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    1.5470   -0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6103    2.8922   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    2.8237   -1.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.4617   -0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1522    0.8107    0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -0.8014    0.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3531   -1.9077   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -1.1040   -0.3800 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5615   -1.9735    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.7149    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    2.1278    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    2.8219   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    4.1653   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    4.8748    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    6.2034    0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    4.2089    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.8786    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    0.3274    0.6717 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4526   -0.8871    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -1.2009    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515   -2.4888    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604   -2.7934    1.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -3.4898    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -3.2079    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -1.9043    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -4.1808   -0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -4.3476   -3.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -2.4614   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.3844    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    1.5513    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    3.6730   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    3.1746    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    2.3985   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.4419   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    0.8476    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.7016    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -2.4608    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -1.6385   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -1.6181    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    2.3505   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    4.6619   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    6.5307    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    4.7752    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    2.4262    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -0.3962    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -3.0601    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -4.5116    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36  4  1  0
 35  6  2  0
 18  9  1  0
 27 21  1  0
 35 29  1  0
  3 37  1  0
  5 38  1  0
  9 39  1  1
 11 40  1  1
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  6
 15 45  1  0
 16 46  1  1
 17 47  1  0
 18 48  1  6
 19 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
M  CHG  1  28   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Carboxypyranopelargonidin 3-O-b-glucopyranoside	Generator
5-Carboxypyranopelargonidin 3-O-β-glucopyranoside	Generator

Chemical Formula

C₂₄H₂₁O₁₂

Average Molecular Weight

501.4163

Monoisotopic Molecular Weight

501.103301136

IUPAC Name

7-carboxy-11-hydroxy-3-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

Traditional Name

7-carboxy-11-hydroxy-3-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C24H20O12/c25-8-16-18(28)19(29)20(30)24(35-16)36-22-12-7-15(23(31)32)33-13-5-11(27)6-14(17(12)13)34-21(22)9-1-3-10(26)4-2-9/h1-7,16,18-20,24-25,28-30H,8H2,(H2-,26,27,31,32)/p+1/t16-,18-,19+,20-,24+/m1/s1

InChI Key

AXDSYHMPWOHFSW-KXJGTOPRSA-O

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
7-hydroxyflavonoid
4'-hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Strawberry (FooDB: FOOD00083)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.93	ALOGPS
logP	0.89	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	199.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.47 m³·mol⁻¹	ChemAxon
Polarizability	47.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	212.705	32859911
AllCCS	[M+H-H2O]+	210.659	32859911
AllCCS	[M+Na]+	215.11	32859911
AllCCS	[M+NH4]+	214.576	32859911
AllCCS	[M-H]-	210.802	32859911
AllCCS	[M+Na-2H]-	211.355	32859911
AllCCS	[M+HCOO]-	212.117	32859911
DeepCCS	[M-2H]-	234.957	30932474
DeepCCS	[M+Na]+	209.97	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4270.5	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4392.0	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	6006.7	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4238.8	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4387.9	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5940.0	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4268.4	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4368.9	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5937.5	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4204.0	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4393.2	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5598.6	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4173.2	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4384.7	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5548.5	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4211.8	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4367.2	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5538.7	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4225.8	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4402.4	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	5582.7	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4262.9	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4412.9	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	5529.6	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4233.5	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4383.7	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5516.1	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4198.6	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4411.8	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5620.1	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4173.7	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4403.5	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5569.5	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4211.9	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4389.3	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5560.8	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4184.5	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4406.6	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5327.2	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4174.2	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4381.1	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	5284.8	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4195.5	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4391.3	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	5230.4	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4182.5	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4362.9	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5221.5	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4234.7	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4393.0	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5225.3	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4158.3	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4394.7	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5275.5	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4183.7	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4385.2	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5269.9	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4177.3	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4410.1	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	5299.7	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4199.8	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4421.8	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	5245.6	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4185.2	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4393.0	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,5TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5238.4	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C3C=C(C(=O)O)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4854.0	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C3C=C(C(=O)O)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4858.0	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C3C=C(C(=O)O)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	6276.4	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4931.5	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4939.9	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5941.4	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4908.4	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4936.5	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5897.4	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4921.3	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4919.1	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5889.7	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4944.7	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	5062.7	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	5948.5	Standard polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C3C(=CC(O)=CC3=[O+]C(C3=CC=C(O)C=C3)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)O1	4935.3	Semi standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C3C(=CC(O)=CC3=[O+]C(C3=CC=C(O)C=C3)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)O1	4852.4	Standard non polar	33892256
5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C3C(=CC(O)=CC3=[O+]C(C3=CC=C(O)C=C3)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)O1	5878.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside 10V, Positive-QTOF	splash10-000i-0009210000-bf978c97d942da4a4bfd	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside 20V, Positive-QTOF	splash10-007c-0019000000-011585b093dcc709e9ca	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside 40V, Positive-QTOF	splash10-00l6-1597000000-0adfacc3c1f15800c15d	2019-02-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001737

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside (HMDB0302006)

MOL for HMDB0302006 (5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside)

3D MOL for HMDB0302006 (5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside)

3D SDF for HMDB0302006 (5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside)

3D-SDF for HMDB0302006 (5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside)

PDB for HMDB0302006 (5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside)

3D PDB for HMDB0302006 (5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside)

SMILES for HMDB0302006 (5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside)

INCHI for HMDB0302006 (5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside)

Structure for HMDB0302006 (5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside)

3D Structure for HMDB0302006 (5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra