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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:30:03 UTC

Update Date

2022-03-07 02:53:50 UTC

HMDB ID

HMDB0033741

Secondary Accession Numbers

HMDB33741

Metabolite Identification

Common Name

Puddumin A

Description

Puddumin A belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Puddumin A has been detected, but not quantified in, several different foods, such as fruits, common wheats (Triticum aestivum), annual wild rice (Zizania aquatica), red rice (Oryza rufipogon), and soy beans (Glycine max). This could make puddumin a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Puddumin A.

Structure

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


  Mrv0541 05061307202D          

 32 35  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 15  1  0  0  0  0
 30 12  1  0  0  0  0
 30 22  1  0  0  0  0
 31 14  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0033741
     RDKit          3D
Puddumin A
 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.3205    1.2757   -4.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    0.3530   -3.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -0.1357   -2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    0.2343   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -0.2796   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.1349   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -0.1993    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -0.7950    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -0.0038   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -0.9497   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169   -0.1830   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    0.8265    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990    0.4635    1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    0.8061    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    1.8926    2.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    1.0263    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    1.1370    1.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -1.1735   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -1.5716   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -1.0395   -1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -1.4765   -2.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -1.0965   -3.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132   -2.3750   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -2.2807    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068   -1.0139    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -0.6991    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    0.4849    2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    1.4144    2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829    2.6127    2.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531    1.0813    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   -0.1090    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -2.4742   -0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    1.3969   -5.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    0.9890   -4.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.2727   -4.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.9434   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.9433    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    0.5888   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611   -1.4884    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682   -1.6773   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    0.7009   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    1.8765    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7268    2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -0.1570    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    1.8165    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    1.9421    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    1.8568    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -1.5969    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -3.4183   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -2.1985   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -3.0916    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -1.3717    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    0.6981    3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    2.7797    3.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9676    1.7928    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397   -0.3258   -0.7583 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  1  0
 20  3  1  0
 31 25  1  0
 16  7  1  0
 32 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END


  Mrv0541 05061307202D          

 32 35  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 15  1  0  0  0  0
 30 12  1  0  0  0  0
 30 22  1  0  0  0  0
 31 14  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033741

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-29-15-6-12(30-22-21(28)20(27)19(26)17(9-23)32-22)7-16-18(15)13(25)8-14(31-16)10-2-4-11(24)5-3-10/h2-7,14,17,19-24,26-28H,8-9H2,1H3

> <INCHI_KEY>
YKLXLXHFKNDXOH-UHFFFAOYSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.42

> <EXACT_MASS>
448.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.69343839172086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-5-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.06293401300000039

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.199077432924184

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.47084926936129

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758661

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
107.9165

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
puddumin A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033741
     RDKit          3D
Puddumin A
 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.3205    1.2757   -4.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    0.3530   -3.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -0.1357   -2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    0.2343   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -0.2796   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.1349   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -0.1993    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -0.7950    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -0.0038   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -0.9497   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169   -0.1830   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    0.8265    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990    0.4635    1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    0.8061    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    1.8926    2.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    1.0263    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    1.1370    1.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -1.1735   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -1.5716   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -1.0395   -1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -1.4765   -2.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -1.0965   -3.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132   -2.3750   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -2.2807    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068   -1.0139    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -0.6991    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    0.4849    2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    1.4144    2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829    2.6127    2.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531    1.0813    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   -0.1090    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -2.4742   -0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    1.3969   -5.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    0.9890   -4.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.2727   -4.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.9434   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.9433    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    0.5888   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611   -1.4884    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682   -1.6773   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    0.7009   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    1.8765    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7268    2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -0.1570    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    1.8165    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    1.9421    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    1.8568    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -1.5969    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -3.4183   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -2.1985   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -3.0916    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -1.3717    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    0.6981    3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    2.7797    3.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9676    1.7928    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397   -0.3258   -0.7583 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  1  0
 20  3  1  0
 31 25  1  0
 16  7  1  0
 32 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   12   15                                                       
CONECT    7   12   16                                                       
CONECT    8   13   14                                                       
CONECT    9   17   23                                                       
CONECT   10    2    3   14                                                  
CONECT   11    4    5   24                                                  
CONECT   12    6    7   30                                                  
CONECT   13    8   18   25                                                  
CONECT   14    8   10   31                                                  
CONECT   15    6   18   29                                                  
CONECT   16    7   18   31                                                  
CONECT   17    9   19   32                                                  
CONECT   18   13   15   16                                                  
CONECT   19   17   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   30   32                                                  
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29    1   15                                                       
CONECT   30   12   22                                                       
CONECT   31   14   16                                                       
CONECT   32   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0033741
HETATM    1  C1  UNL     1      -1.320   1.276  -4.575  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.038   0.353  -3.788  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.433  -0.136  -2.638  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.165   0.234  -2.225  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.403  -0.280  -1.067  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.652   0.135  -0.732  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.460  -0.199   0.342  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.652  -0.795   0.008  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.758  -0.004  -0.032  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.968  -0.950  -0.117  1.00  0.00           C  
HETATM   11  O4  UNL     1       7.117  -0.183  -0.159  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.986   0.826   1.204  1.00  0.00           C  
HETATM   13  O5  UNL     1       6.099   0.463   1.922  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.781   0.806   2.124  1.00  0.00           C  
HETATM   15  O6  UNL     1       3.907   1.893   2.997  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.585   1.026   1.219  1.00  0.00           C  
HETATM   17  O7  UNL     1       1.440   1.137   1.992  1.00  0.00           O  
HETATM   18  C11 UNL     1      -0.351  -1.174  -0.349  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.619  -1.572  -0.722  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.160  -1.040  -1.885  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.494  -1.476  -2.256  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.993  -1.096  -3.336  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.313  -2.375  -1.391  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.819  -2.281   0.012  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.107  -1.014   0.693  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.470  -0.699   1.871  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.724   0.485   2.526  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.625   1.414   2.040  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.883   2.613   2.702  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.253   1.081   0.859  1.00  0.00           C  
HETATM   31  C22 UNL     1      -5.010  -0.109   0.183  1.00  0.00           C  
HETATM   32  O10 UNL     1      -2.394  -2.474  -0.006  1.00  0.00           O  
HETATM   33  H1  UNL     1      -1.793   1.397  -5.593  1.00  0.00           H  
HETATM   34  H2  UNL     1      -0.280   0.989  -4.771  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.282   2.273  -4.048  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.373   0.943  -2.840  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.905  -0.943   0.960  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.772   0.589  -0.969  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.961  -1.488   0.873  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.868  -1.677  -0.919  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.916   0.701  -0.531  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.115   1.877   0.869  1.00  0.00           H  
HETATM   43  H11 UNL     1       6.041   0.727   2.869  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.682  -0.157   2.668  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.305   1.816   3.777  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.800   1.942   0.638  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.568   1.857   2.661  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.040  -1.597   0.548  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.121  -3.418  -1.736  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.379  -2.198  -1.526  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.307  -3.092   0.599  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.739  -1.372   2.335  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.195   0.698   3.463  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.380   2.780   3.563  1.00  0.00           H  
HETATM   55  H23 UNL     1      -5.968   1.793   0.450  1.00  0.00           H  
HETATM   56  H24 UNL     1      -5.540  -0.326  -0.758  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   36
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8   16   37
CONECT    8    9
CONECT    9   10   12   38
CONECT   10   11   39   40
CONECT   11   41
CONECT   12   13   14   42
CONECT   13   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   46
CONECT   17   47
CONECT   18   19   48
CONECT   19   20   20   32
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   49   50
CONECT   24   25   32   51
CONECT   25   26   26   31
CONECT   26   27   52
CONECT   27   28   28   53
CONECT   28   29   30
CONECT   29   54
CONECT   30   31   31   55
CONECT   31   56
END

HMDB0033741
     RDKit          3D
Puddumin A
 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.3205    1.2757   -4.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    0.3530   -3.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -0.1357   -2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    0.2343   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -0.2796   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.1349   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -0.1993    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -0.7950    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -0.0038   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -0.9497   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169   -0.1830   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    0.8265    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990    0.4635    1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    0.8061    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    1.8926    2.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    1.0263    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    1.1370    1.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -1.1735   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -1.5716   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -1.0395   -1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -1.4765   -2.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -1.0965   -3.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132   -2.3750   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -2.2807    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068   -1.0139    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -0.6991    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    0.4849    2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    1.4144    2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829    2.6127    2.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531    1.0813    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   -0.1090    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -2.4742   -0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    1.3969   -5.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    0.9890   -4.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.2727   -4.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.9434   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.9433    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    0.5888   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611   -1.4884    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682   -1.6773   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    0.7009   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    1.8765    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7268    2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -0.1570    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    1.8165    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    1.9421    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    1.8568    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -1.5969    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -3.4183   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -2.1985   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -3.0916    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -1.3717    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    0.6981    3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    2.7797    3.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9676    1.7928    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397   -0.3258   -0.7583 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  1  0
 20  3  1  0
 31 25  1  0
 16  7  1  0
 32 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₁₀

Average Molecular Weight

448.42

Monoisotopic Molecular Weight

448.136946988

IUPAC Name

2-(4-hydroxyphenyl)-5-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

puddumin A

CAS Registry Number

110187-26-3

SMILES

COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C22H24O10/c1-29-15-6-12(30-22-21(28)20(27)19(26)17(9-23)32-22)7-16-18(15)13(25)8-14(31-16)10-2-4-11(24)5-3-10/h2-7,14,17,19-24,26-28H,8-9H2,1H3

InChI Key

YKLXLXHFKNDXOH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
5-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Monohydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Anisole
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Secondary alcohol
Ketone
Oxacycle
Polyol
Ether
Organoheterocyclic compound
Acetal
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140538 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033741)
Cytoplasm (HMDB: HMDB0033741)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033741)

Source

Exogenous

Food

Food (HMDB: HMDB0033741)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033741)

Not Available

Nutrient (HMDB: HMDB0033741)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 °C	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
Water Solubility	0.94 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.063	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.92 m³·mol⁻¹	ChemAxon
Polarizability	44.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	207.368	31661259
DarkChem	[M-H]-	201.506	31661259
DeepCCS	[M+H]+	205.542	30932474
DeepCCS	[M-H]-	203.184	30932474
DeepCCS	[M-2H]-	236.259	30932474
DeepCCS	[M+Na]+	211.892	30932474
AllCCS	[M+H]+	206.0	32859911
AllCCS	[M+H-H2O]+	203.7	32859911
AllCCS	[M+NH4]+	208.2	32859911
AllCCS	[M+Na]+	208.8	32859911
AllCCS	[M-H]-	202.1	32859911
AllCCS	[M+Na-2H]-	202.8	32859911
AllCCS	[M+HCOO]-	203.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Puddumin A	COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(O)C=C1	4700.7	Standard polar	33892256
Puddumin A	COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(O)C=C1	3966.3	Standard non polar	33892256
Puddumin A	COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(O)C=C1	4353.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Puddumin A,1TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4080.7	Semi standard non polar	33892256
Puddumin A,1TMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4049.2	Semi standard non polar	33892256
Puddumin A,1TMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4056.4	Semi standard non polar	33892256
Puddumin A,1TMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4065.1	Semi standard non polar	33892256
Puddumin A,1TMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	4123.3	Semi standard non polar	33892256
Puddumin A,2TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	3978.1	Semi standard non polar	33892256
Puddumin A,2TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	4001.7	Semi standard non polar	33892256
Puddumin A,2TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	3975.1	Semi standard non polar	33892256
Puddumin A,2TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	3983.2	Semi standard non polar	33892256
Puddumin A,2TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	4039.0	Semi standard non polar	33892256
Puddumin A,2TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	3954.2	Semi standard non polar	33892256
Puddumin A,2TMS,isomer #6	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	3956.1	Semi standard non polar	33892256
Puddumin A,2TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	4002.8	Semi standard non polar	33892256
Puddumin A,2TMS,isomer #8	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	3956.2	Semi standard non polar	33892256
Puddumin A,2TMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	4004.6	Semi standard non polar	33892256
Puddumin A,3TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	3908.0	Semi standard non polar	33892256
Puddumin A,3TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	3917.4	Semi standard non polar	33892256
Puddumin A,3TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	3926.5	Semi standard non polar	33892256
Puddumin A,3TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	3929.2	Semi standard non polar	33892256
Puddumin A,3TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	3910.3	Semi standard non polar	33892256
Puddumin A,3TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	3939.2	Semi standard non polar	33892256
Puddumin A,3TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	3929.9	Semi standard non polar	33892256
Puddumin A,3TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	3891.4	Semi standard non polar	33892256
Puddumin A,3TMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	3911.9	Semi standard non polar	33892256
Puddumin A,3TMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	3916.9	Semi standard non polar	33892256
Puddumin A,4TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	3882.0	Semi standard non polar	33892256
Puddumin A,4TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	3883.0	Semi standard non polar	33892256
Puddumin A,4TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	3892.1	Semi standard non polar	33892256
Puddumin A,4TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	3882.1	Semi standard non polar	33892256
Puddumin A,4TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	3866.0	Semi standard non polar	33892256
Puddumin A,5TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)O2	3864.6	Semi standard non polar	33892256
Puddumin A,1TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4321.7	Semi standard non polar	33892256
Puddumin A,1TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4325.2	Semi standard non polar	33892256
Puddumin A,1TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4332.9	Semi standard non polar	33892256
Puddumin A,1TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4331.5	Semi standard non polar	33892256
Puddumin A,1TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4378.5	Semi standard non polar	33892256
Puddumin A,2TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4471.9	Semi standard non polar	33892256
Puddumin A,2TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4529.2	Semi standard non polar	33892256
Puddumin A,2TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4482.3	Semi standard non polar	33892256
Puddumin A,2TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4484.6	Semi standard non polar	33892256
Puddumin A,2TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4533.3	Semi standard non polar	33892256
Puddumin A,2TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4473.3	Semi standard non polar	33892256
Puddumin A,2TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4485.6	Semi standard non polar	33892256
Puddumin A,2TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4544.8	Semi standard non polar	33892256
Puddumin A,2TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4489.0	Semi standard non polar	33892256
Puddumin A,2TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4544.3	Semi standard non polar	33892256
Puddumin A,3TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4627.6	Semi standard non polar	33892256
Puddumin A,3TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4684.6	Semi standard non polar	33892256
Puddumin A,3TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4640.6	Semi standard non polar	33892256
Puddumin A,3TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4680.3	Semi standard non polar	33892256
Puddumin A,3TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4625.6	Semi standard non polar	33892256
Puddumin A,3TBDMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4681.4	Semi standard non polar	33892256
Puddumin A,3TBDMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4666.0	Semi standard non polar	33892256
Puddumin A,3TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	4605.5	Semi standard non polar	33892256
Puddumin A,3TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4677.3	Semi standard non polar	33892256
Puddumin A,3TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4675.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Puddumin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-05a9-9314400000-71e9aecda360e3c66335	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puddumin A GC-MS (3 TMS) - 70eV, Positive	splash10-0udj-3284149000-2495d165635219224910	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puddumin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puddumin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puddumin A 10V, Positive-QTOF	splash10-001a-0291700000-6c39ce0d705959b53d48	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puddumin A 20V, Positive-QTOF	splash10-00kr-0490000000-1b93b7fbec6ab14f26a3	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puddumin A 40V, Positive-QTOF	splash10-01b9-1960000000-c6d8b50fada86ea42cd9	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puddumin A 10V, Negative-QTOF	splash10-000b-1261900000-a333a55b58357148223a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puddumin A 20V, Negative-QTOF	splash10-00kr-1190100000-a911f4dfa2e7b12dbb85	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puddumin A 40V, Negative-QTOF	splash10-014u-3290000000-86dc11a3504262cdfcf8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puddumin A 10V, Negative-QTOF	splash10-0002-0030900000-af0f6b423447cd609f56	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puddumin A 20V, Negative-QTOF	splash10-000j-0190700000-0b67b48480eec253902d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puddumin A 40V, Negative-QTOF	splash10-014r-0970200000-2e6758caf4a1885b890c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puddumin A 10V, Positive-QTOF	splash10-000j-0090500000-3185a05fc941aa8b3992	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puddumin A 20V, Positive-QTOF	splash10-000i-0090000000-54054d340e7250e6a16e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puddumin A 40V, Positive-QTOF	splash10-00kr-0890000000-08f45f6d337eabb7c042	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011869

KNApSAcK ID

C00008402

Chemspider ID

24846545

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13871818

PDB ID

Not Available

ChEBI ID

168189

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Puddumin A (HMDB0033741)

MOL for HMDB0033741 (Puddumin A)

3D MOL for HMDB0033741 (Puddumin A)

3D SDF for HMDB0033741 (Puddumin A)

3D-SDF for HMDB0033741 (Puddumin A)

PDB for HMDB0033741 (Puddumin A)

3D PDB for HMDB0033741 (Puddumin A)

SMILES for HMDB0033741 (Puddumin A)

INCHI for HMDB0033741 (Puddumin A)

Structure for HMDB0033741 (Puddumin A)

3D Structure for HMDB0033741 (Puddumin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra