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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:28:30 UTC

Update Date

2021-09-24 03:28:30 UTC

HMDB ID

HMDB0303639

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Malvidin 3-rhamnoside

Description

Malvidin 3-rhamnoside is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Malvidin 3-rhamnoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-rhamnoside can be found in common pea and grass pea, which makes malvidin 3-rhamnoside a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241209392D          

 34 37  0  0  0  0            999 V2000
    2.1425    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    2.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    3.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    2.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -3.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2368    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5703   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  1  31   1
M  END

HMDB0303639
     RDKit          3D
Malvidin 3-rhamnoside
 59 62  0  0  0  0  0  0  0  0999 V2000
   -6.1382   -2.2835   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473   -2.2081    0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -1.6642    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -1.1468   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -0.5945    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -0.0556   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    0.1153   -2.0575 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.4310    0.5784   -3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    0.7242   -4.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    1.2130   -5.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    1.3566   -6.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    1.5649   -5.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    1.4213   -4.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    1.7737   -4.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    0.9298   -3.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    0.7785   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.2735   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.1337    0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.2919    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    1.5699    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    1.6231    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    3.0055    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    0.8396    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    0.9432    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -0.5783    2.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -1.2755    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -0.8018    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -1.9975    0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.5881    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -1.1152    2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -1.0865    3.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -0.6112    4.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.6435    2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -2.1635    3.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2437   -2.0893   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654   -3.3218   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140   -1.5615   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -1.1348   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    0.4524   -4.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    0.5868   -7.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    1.9468   -6.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.7139   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    1.0374   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    0.2489   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    1.1059    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794    3.7196    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566    2.9258    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    3.3213    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.3137    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.0452    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -1.0501    3.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.2382    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -0.9721    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -2.6259    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -0.1658    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -0.3366    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -1.3565    5.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    0.3071    5.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813   -2.1944    4.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 33  3  1  0
 17  6  1  0
 27 19  1  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 34 59  1  0
M  CHG  1   7   1
M  END

  Mrv0541 02241209392D          

 34 37  0  0  0  0            999 V2000
    2.1425    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    2.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    3.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    2.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -3.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2368    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5703   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_ID>
HMDB0303639

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(C)C(O)C(O)C1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O11/c1-9-18(26)20(28)21(29)23(32-9)34-17-8-12-13(25)6-11(24)7-14(12)33-22(17)10-4-15(30-2)19(27)16(5-10)31-3/h4-9,18,20-21,23,26,28-29H,1-3H3,(H2-,24,25,27)/p+1

> <INCHI_KEY>
IBKIPCPWNULPMQ-UHFFFAOYSA-O

> <FORMULA>
C23H25O11

> <MOLECULAR_WEIGHT>
477.438

> <EXACT_MASS>
477.139686642

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.09531189091054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.2515999999999994

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.4212632223974975

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.382928545990941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004239460104

> <JCHEM_POLAR_SURFACE_AREA>
171.44

> <JCHEM_REFRACTIVITY>
125.6593

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303639
     RDKit          3D
Malvidin 3-rhamnoside
 59 62  0  0  0  0  0  0  0  0999 V2000
   -6.1382   -2.2835   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473   -2.2081    0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -1.6642    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -1.1468   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -0.5945    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -0.0556   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    0.1153   -2.0575 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.4310    0.5784   -3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    0.7242   -4.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    1.2130   -5.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    1.3566   -6.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    1.5649   -5.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    1.4213   -4.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    1.7737   -4.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    0.9298   -3.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    0.7785   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.2735   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.1337    0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.2919    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    1.5699    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    1.6231    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    3.0055    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    0.8396    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    0.9432    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -0.5783    2.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -1.2755    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -0.8018    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -1.9975    0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.5881    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -1.1152    2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -1.0865    3.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -0.6112    4.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.6435    2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -2.1635    3.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2437   -2.0893   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654   -3.3218   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140   -1.5615   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -1.1348   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    0.4524   -4.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    0.5868   -7.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    1.9468   -6.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.7139   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    1.0374   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    0.2489   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    1.1059    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794    3.7196    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566    2.9258    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    3.3213    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.3137    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.0452    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -1.0501    3.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.2382    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -0.9721    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -2.6259    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -0.1658    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -0.3366    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -1.3565    5.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    0.3071    5.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813   -2.1944    4.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 33  3  1  0
 17  6  1  0
 27 19  1  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 34 59  1  0
M  CHG  1   7   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  O   UNK     0       3.999   2.309   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.665   3.078   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.665   4.617   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.999   5.387   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.331   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.331   2.309   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   3.078   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.331   6.926   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.331   5.387   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.617   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   5.387   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.999  -6.926   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.665  -6.156   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.665  -4.617   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.331  -3.848   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.331  -2.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.665  -1.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.999  -2.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.999  -3.848   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.331  -4.617   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.999   2.309   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.999   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.333   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.333  -1.539   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.999  -2.309   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.665  -1.539   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.665   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -1.539   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334  -2.309   0.000  0.00  0.00           O+1
HETATM   32  O   UNK     0      -6.665  -2.309   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.331  -1.539   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.665  -2.309   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3                                                            
CONECT    5    6   29                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6   10                                                       
CONECT    8    9                                                            
CONECT    9    3    8   10                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   22   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29    5   28   30                                                  
CONECT   30   16   29   31                                                  
CONECT   31   26   30                                                       
CONECT   32   24                                                            
CONECT   33   18   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0303639
HETATM    1  C1  UNL     1      -6.138  -2.283  -0.666  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.547  -2.208   0.603  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.312  -1.664   0.871  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.499  -1.147  -0.084  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.226  -0.595   0.231  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.449  -0.056  -0.882  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.020   0.115  -2.058  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -1.431   0.578  -3.127  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.125   0.724  -4.329  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.509   1.213  -5.458  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.223   1.357  -6.665  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.183   1.565  -5.403  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.515   1.421  -4.207  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.844   1.774  -4.159  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.095   0.930  -3.058  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.560   0.778  -1.868  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.125   0.274  -0.744  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.558   0.134   0.408  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.889   0.292   0.677  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.221   1.570   1.219  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.617   1.623   1.129  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.175   3.005   1.086  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.172   0.840   2.296  1.00  0.00           C  
HETATM   24  O7  UNL     1       5.565   0.943   2.247  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.734  -0.578   2.162  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.683  -1.276   1.395  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.375  -0.802   1.605  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.417  -1.997   0.847  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.824  -0.588   1.529  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.641  -1.115   2.546  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.201  -1.087   3.834  1.00  0.00           O  
HETATM   32  C22 UNL     1      -1.049  -0.611   4.400  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.871  -1.644   2.194  1.00  0.00           C  
HETATM   34  O11 UNL     1      -4.691  -2.163   3.169  1.00  0.00           O  
HETATM   35  H1  UNL     1      -7.244  -2.089  -0.613  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.965  -3.322  -1.054  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.714  -1.561  -1.354  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.787  -1.135  -1.129  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.170   0.452  -4.395  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.260   0.587  -7.332  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.281   1.947  -6.295  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.419   1.714  -3.377  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.590   1.037  -1.751  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.517   0.249  -0.249  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.886   1.106   0.164  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.679   3.720   1.751  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.257   2.926   1.397  1.00  0.00           H  
HETATM   48  H14 UNL     1       4.188   3.321   0.021  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.788   1.314   3.213  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.935   0.045   2.052  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.783  -1.050   3.184  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.430  -1.238   0.423  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.669  -0.972   2.441  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.993  -2.626   1.375  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.882  -0.166   1.828  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.270  -0.337   3.674  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.591  -1.357   5.127  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.314   0.307   5.007  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.381  -2.194   4.150  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   29   29
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   39
CONECT   10   11   12   12
CONECT   11   40
CONECT   12   13   41
CONECT   13   14   15   15
CONECT   14   42
CONECT   15   16
CONECT   16   17   17   43
CONECT   17   18
CONECT   18   19
CONECT   19   20   27   44
CONECT   20   21
CONECT   21   22   23   45
CONECT   22   46   47   48
CONECT   23   24   25   49
CONECT   24   50
CONECT   25   26   27   51
CONECT   26   52
CONECT   27   28   53
CONECT   28   54
CONECT   29   30   55
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   56   57   58
CONECT   33   34
CONECT   34   59
END

HMDB0303639
     RDKit          3D
Malvidin 3-rhamnoside
 59 62  0  0  0  0  0  0  0  0999 V2000
   -6.1382   -2.2835   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473   -2.2081    0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -1.6642    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -1.1468   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -0.5945    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -0.0556   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    0.1153   -2.0575 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.4310    0.5784   -3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    0.7242   -4.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    1.2130   -5.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    1.3566   -6.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    1.5649   -5.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    1.4213   -4.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    1.7737   -4.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    0.9298   -3.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    0.7785   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.2735   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.1337    0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.2919    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    1.5699    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    1.6231    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    3.0055    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    0.8396    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    0.9432    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -0.5783    2.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -1.2755    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -0.8018    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -1.9975    0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.5881    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -1.1152    2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -1.0865    3.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -0.6112    4.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.6435    2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -2.1635    3.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2437   -2.0893   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654   -3.3218   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140   -1.5615   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -1.1348   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    0.4524   -4.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    0.5868   -7.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    1.9468   -6.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.7139   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    1.0374   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    0.2489   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    1.1059    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794    3.7196    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566    2.9258    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    3.3213    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.3137    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.0452    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -1.0501    3.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.2382    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -0.9721    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -2.6259    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -0.1658    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -0.3366    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -1.3565    5.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    0.3071    5.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813   -2.1944    4.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 33  3  1  0
 17  6  1  0
 27 19  1  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 34 59  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅O₁₁

Average Molecular Weight

477.438

Monoisotopic Molecular Weight

477.139686642

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

Traditional Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(C)C(O)C(O)C1O)C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C23H24O11/c1-9-18(26)20(28)21(29)23(32-9)34-17-8-12-13(25)6-11(24)7-14(12)33-22(17)10-4-15(30-2)19(27)16(5-10)31-3/h4-9,18,20-21,23,26,28-29H,1-3H3,(H2-,24,25,27)/p+1

InChI Key

IBKIPCPWNULPMQ-UHFFFAOYSA-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
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
M-dimethoxybenzene
1-benzopyran
Dimethoxybenzene
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303639)

Food

Pulse

Pea

Common pea (FooDB: FOOD00141)
Grass pea (FooDB: FOOD00096)

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	2.02	ALOGPS
logP	1.25	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	171.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.66 m³·mol⁻¹	ChemAxon
Polarizability	47.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	210.692	32859911
AllCCS	[M+H-H2O]+	208.439	32859911
AllCCS	[M+Na]+	213.348	32859911
AllCCS	[M+NH4]+	212.758	32859911
AllCCS	[M-H]-	211.254	32859911
AllCCS	[M+Na-2H]-	212.033	32859911
AllCCS	[M+HCOO]-	213.042	32859911
DeepCCS	[M+H]+	204.428	30932474
DeepCCS	[M-H]-	202.033	30932474
DeepCCS	[M-2H]-	234.917	30932474
DeepCCS	[M+Na]+	210.341	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-rhamnoside 10V, Positive-QTOF	splash10-004i-0100900000-3de39ac697684f95a360	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-rhamnoside 20V, Positive-QTOF	splash10-004j-1500900000-d6e2b9941df14be49fd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-rhamnoside 40V, Positive-QTOF	splash10-000j-9502000000-0ab85792b290ab4c6b17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-rhamnoside 10V, Negative-QTOF	splash10-004i-2200900000-a6103a89058faf079cbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-rhamnoside 20V, Negative-QTOF	splash10-004i-6500900000-e16d99f7397fe218fc29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-rhamnoside 40V, Negative-QTOF	splash10-0a4l-9200000000-16361dc2475210e7d3ab	2016-08-03	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

FDB017215

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

157010087

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 Malvidin 3-rhamnoside (HMDB0303639)

MOL for HMDB0303639 (Malvidin 3-rhamnoside)

3D MOL for HMDB0303639 (Malvidin 3-rhamnoside)

3D SDF for HMDB0303639 (Malvidin 3-rhamnoside)

3D-SDF for HMDB0303639 (Malvidin 3-rhamnoside)

PDB for HMDB0303639 (Malvidin 3-rhamnoside)

3D PDB for HMDB0303639 (Malvidin 3-rhamnoside)

SMILES for HMDB0303639 (Malvidin 3-rhamnoside)

INCHI for HMDB0303639 (Malvidin 3-rhamnoside)

Structure for HMDB0303639 (Malvidin 3-rhamnoside)

3D Structure for HMDB0303639 (Malvidin 3-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra