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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:17:03 UTC

Update Date

2021-09-23 03:17:03 UTC

HMDB ID

HMDB0301878

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3'-O-Methylderhamnosylmaysin

Description

3'-o-methylderhamnosylmaysin is a member of the class of compounds known as flavonoid c-glycosides. Flavonoid c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 3'-o-methylderhamnosylmaysin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3'-o-methylderhamnosylmaysin can be found in corn, which makes 3'-o-methylderhamnosylmaysin a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212152D          

 32 35  0  0  0  0            999 V2000
   -0.3587    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    1.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    2.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -1.2162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2165   -2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.4537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7876   -2.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7876   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -2.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -2.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -3.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2 21  2  0  0  0  0
 21  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 23 29  1  6  0  0  0
 24 30  2  0  0  0  0
 25 31  1  6  0  0  0
 21 27  1  1  0  0  0
  2 32  1  0  0  0  0
M  END

HMDB0301878
     RDKit          3D
3'-O-Methylderhamnosylmaysin
 52 55  0  0  0  0  0  0  0  0999 V2000
   -7.5485    1.0243   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5923    0.3476   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188    0.0254    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290    0.3120   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    0.0002    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    0.2156    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.7140   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    0.8878   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.3540   -2.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    0.5492   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    0.6687   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    1.1437   -2.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    0.3099   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.3436   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -1.0426   -0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -1.5717   -0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3558   -2.8816   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099   -0.7215   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -1.1878   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149    0.7594   -0.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9186    1.2298   -1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.9138    0.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4424    2.3368    0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -0.1686    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -0.5542    2.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -0.2972    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    0.0531    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.0838    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332   -0.6692    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276   -0.9974    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6887   -0.6489    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9981   -0.9324    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0011    2.0672   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5696    1.1432   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2488    0.5065   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    0.8376   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    0.9771   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.4357   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.7990   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -1.8265    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -2.8822   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -3.0886   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -3.6999   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059    1.3451    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.9920   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    0.6771    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    2.7750    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -0.7032    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -0.6632    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -0.9159    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132   -1.5307    3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7829   -0.6775    1.0889 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 13 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28  6  1  0
 27 10  1  0
 22 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  1
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
 25 48  1  0
 26 49  1  0
 29 50  1  0
 30 51  1  0
 32 52  1  0
M  END

  Mrv0541 02241212152D          

 32 35  0  0  0  0            999 V2000
   -0.3587    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    1.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    2.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -1.2162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2165   -2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.4537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7876   -2.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7876   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -2.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -2.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -3.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2 21  2  0  0  0  0
 21  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 23 29  1  6  0  0  0
 24 30  2  0  0  0  0
 25 31  1  6  0  0  0
 21 27  1  1  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301878

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3O[C@@H](C)C(=O)[C@@H](O)[C@H]3O)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O10/c1-8-18(26)20(28)21(29)22(31-8)17-12(25)7-15-16(19(17)27)11(24)6-13(32-15)9-3-4-10(23)14(5-9)30-2/h3-8,20-23,25,27-29H,1-2H3/t8-,20+,21+,22?/m0/s1

> <INCHI_KEY>
ZXKDFTZACWMRCV-QHXVAADCSA-N

> <FORMULA>
C22H20O10

> <MOLECULAR_WEIGHT>
444.3882

> <EXACT_MASS>
444.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.02432675367572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.4537831040000004

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.720132875883813

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197267612116546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.74036452072096

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
110.18499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301878
     RDKit          3D
3'-O-Methylderhamnosylmaysin
 52 55  0  0  0  0  0  0  0  0999 V2000
   -7.5485    1.0243   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5923    0.3476   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188    0.0254    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290    0.3120   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    0.0002    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    0.2156    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.7140   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    0.8878   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.3540   -2.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    0.5492   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    0.6687   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    1.1437   -2.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    0.3099   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.3436   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -1.0426   -0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -1.5717   -0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3558   -2.8816   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099   -0.7215   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -1.1878   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149    0.7594   -0.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9186    1.2298   -1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.9138    0.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4424    2.3368    0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -0.1686    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -0.5542    2.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -0.2972    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    0.0531    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.0838    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332   -0.6692    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276   -0.9974    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6887   -0.6489    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9981   -0.9324    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0011    2.0672   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5696    1.1432   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2488    0.5065   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    0.8376   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    0.9771   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.4357   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.7990   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -1.8265    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -2.8822   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -3.0886   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -3.6999   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059    1.3451    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.9920   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    0.6771    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    2.7750    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -0.7032    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -0.6632    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -0.9159    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132   -1.5307    3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7829   -0.6775    1.0889 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 13 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28  6  1  0
 27 10  1  0
 22 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  1
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
 25 48  1  0
 26 49  1  0
 29 50  1  0
 30 51  1  0
 32 52  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.670   0.810   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.003   0.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.670  -2.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.664  -1.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.664   0.040   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.998   0.810   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.998  -2.270   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.331  -1.500   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.331   0.040   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.665   0.810   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.999   3.120   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.665   2.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.999   0.040   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.332   0.810   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.332   2.350   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.666   3.120   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.998  -3.810   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.670  -3.810   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.999   4.660   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.332   5.430   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.003  -1.500   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.670  -1.500   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.004  -2.270   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.004  -3.810   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.670  -4.580   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.337  -3.810   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.337  -2.270   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.003  -4.580   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.338  -1.500   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.338  -4.580   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.670  -6.120   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.337   0.810   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   21   32                                                  
CONECT    3   21    4   18                                                  
CONECT    4    3    7    5                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15   19                                                  
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16   15                                                            
CONECT   17    7                                                            
CONECT   18    3                                                            
CONECT   19   11   20                                                       
CONECT   20   19                                                            
CONECT   21    2    3   27                                                  
CONECT   22   23   27                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   22   26   21                                                  
CONECT   28   26                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0301878
HETATM    1  C1  UNL     1      -7.549   1.024  -1.899  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.592   0.348  -0.680  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.519   0.025   0.066  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.229   0.312  -0.279  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.108   0.000   0.464  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.743   0.216   0.039  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.424   0.714  -1.199  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.081   0.888  -1.562  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.784   1.354  -2.685  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.098   0.549  -0.671  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.228   0.669  -0.933  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.671   1.144  -2.118  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.249   0.310  -0.001  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.647   0.344  -0.499  1.00  0.00           C  
HETATM   15  O4  UNL     1       3.909  -1.043  -0.756  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.995  -1.572  -0.171  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.356  -2.882  -0.821  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.210  -0.721  -0.243  1.00  0.00           C  
HETATM   19  O5  UNL     1       7.300  -1.188  -0.267  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.015   0.759  -0.283  1.00  0.00           C  
HETATM   21  O6  UNL     1       5.919   1.230  -1.561  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.620   0.914   0.424  1.00  0.00           C  
HETATM   23  O7  UNL     1       4.442   2.337   0.353  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.845  -0.169   1.211  1.00  0.00           C  
HETATM   25  O8  UNL     1       2.657  -0.554   2.196  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.468  -0.297   1.497  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.489   0.053   0.572  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.765  -0.084   0.858  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.333  -0.669   1.673  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.628  -0.997   2.086  1.00  0.00           C  
HETATM   31  C22 UNL     1      -6.689  -0.649   1.292  1.00  0.00           C  
HETATM   32  O10 UNL     1      -7.998  -0.932   1.636  1.00  0.00           O  
HETATM   33  H1  UNL     1      -8.001   2.067  -1.803  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.570   1.143  -2.355  1.00  0.00           H  
HETATM   35  H3  UNL     1      -8.249   0.506  -2.631  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.028   0.838  -1.207  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.137   0.977  -1.920  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.246   1.436  -2.910  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.714   0.799  -1.497  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.854  -1.827   0.921  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.019  -2.882  -1.875  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.447  -3.089  -0.764  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.774  -3.700  -0.309  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.706   1.345   0.308  1.00  0.00           H  
HETATM   45  H13 UNL     1       5.319   1.992  -1.618  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.681   0.677   1.445  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.163   2.775   0.830  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.506  -0.703   2.524  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.154  -0.663   2.449  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.504  -0.916   2.294  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.813  -1.531   3.026  1.00  0.00           H  
HETATM   52  H20 UNL     1      -8.783  -0.677   1.089  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   36
CONECT    5    6   29   29
CONECT    6    7    7   28
CONECT    7    8   37
CONECT    8    9    9   10
CONECT   10   11   11   27
CONECT   11   12   13
CONECT   12   38
CONECT   13   14   24   24
CONECT   14   15   22   39
CONECT   15   16
CONECT   16   17   18   40
CONECT   17   41   42   43
CONECT   18   19   19   20
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   23   46
CONECT   23   47
CONECT   24   25   26
CONECT   25   48
CONECT   26   27   27   49
CONECT   27   28
CONECT   29   30   50
CONECT   30   31   31   51
CONECT   31   32
CONECT   32   52
END

HMDB0301878
     RDKit          3D
3'-O-Methylderhamnosylmaysin
 52 55  0  0  0  0  0  0  0  0999 V2000
   -7.5485    1.0243   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5923    0.3476   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188    0.0254    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290    0.3120   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    0.0002    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    0.2156    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.7140   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    0.8878   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.3540   -2.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    0.5492   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    0.6687   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    1.1437   -2.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    0.3099   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.3436   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -1.0426   -0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -1.5717   -0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3558   -2.8816   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099   -0.7215   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -1.1878   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149    0.7594   -0.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9186    1.2298   -1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.9138    0.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4424    2.3368    0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -0.1686    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -0.5542    2.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -0.2972    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    0.0531    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.0838    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332   -0.6692    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276   -0.9974    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6887   -0.6489    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9981   -0.9324    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0011    2.0672   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5696    1.1432   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2488    0.5065   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    0.8376   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    0.9771   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.4357   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.7990   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -1.8265    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -2.8822   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -3.0886   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -3.6999   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059    1.3451    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.9920   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    0.6771    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    2.7750    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -0.7032    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -0.6632    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -0.9159    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132   -1.5307    3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7829   -0.6775    1.0889 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 13 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28  6  1  0
 27 10  1  0
 22 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  1
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
 25 48  1  0
 26 49  1  0
 29 50  1  0
 30 51  1  0
 32 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₁₀

Average Molecular Weight

444.3882

Monoisotopic Molecular Weight

444.10564686

IUPAC Name

6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3O[C@@H](C)C(=O)[C@@H](O)[C@H]3O)=C(O)C=C2O1

InChI Identifier

InChI=1S/C22H20O10/c1-8-18(26)20(28)21(29)22(31-8)17-12(25)7-15-16(19(17)27)11(24)6-13(32-15)9-3-4-10(23)14(5-9)30-2/h3-8,20-23,25,27-29H,1-2H3/t8-,20+,21+,22?/m0/s1

InChI Key

ZXKDFTZACWMRCV-QHXVAADCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Chromone
Methoxyphenol
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Cyclic ketone
1,2-diol
Ketone
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301878)

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.76	ALOGPS
logP	1.45	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.18 m³·mol⁻¹	ChemAxon
Polarizability	44.02 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
AllCCS	[M+H]+	206.858	32859911
AllCCS	[M+H-H2O]+	204.236	32859911
AllCCS	[M+Na]+	209.966	32859911
AllCCS	[M+NH4]+	209.275	32859911
AllCCS	[M-H]-	205.703	32859911
AllCCS	[M+Na-2H]-	206.473	32859911
AllCCS	[M+HCOO]-	207.48	32859911
DeepCCS	[M+H]+	198.486	30932474
DeepCCS	[M-H]-	196.228	30932474
DeepCCS	[M-2H]-	229.468	30932474
DeepCCS	[M+Na]+	204.598	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-O-Methylderhamnosylmaysin,6TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4O[C@@H](C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3821.3	Semi standard non polar	33892256
3'-O-Methylderhamnosylmaysin,6TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4O[C@@H](C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3914.8	Standard non polar	33892256
3'-O-Methylderhamnosylmaysin,6TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4O[C@@H](C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4055.3	Standard polar	33892256
3'-O-Methylderhamnosylmaysin,6TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3849.7	Semi standard non polar	33892256
3'-O-Methylderhamnosylmaysin,6TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3925.2	Standard non polar	33892256
3'-O-Methylderhamnosylmaysin,6TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C4OC(C)=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4099.4	Standard polar	33892256
3'-O-Methylderhamnosylmaysin,3TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4O[C@@H](C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	4493.6	Semi standard non polar	33892256
3'-O-Methylderhamnosylmaysin,3TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4O[C@@H](C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	4629.5	Standard non polar	33892256
3'-O-Methylderhamnosylmaysin,3TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4O[C@@H](C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	4747.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylderhamnosylmaysin 10V, Positive-QTOF	splash10-0002-0001900000-359c00483c2dff848e85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylderhamnosylmaysin 20V, Positive-QTOF	splash10-002b-1303900000-0aa28aa64fa5a340c215	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylderhamnosylmaysin 40V, Positive-QTOF	splash10-06vr-4349200000-c89582bb83ec1639a726	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylderhamnosylmaysin 10V, Negative-QTOF	splash10-0006-0012900000-6ba9b8cc491d5ae4f731	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylderhamnosylmaysin 20V, Negative-QTOF	splash10-002f-6129800000-04461c82b41c6317224e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylderhamnosylmaysin 40V, Negative-QTOF	splash10-0a4i-9147100000-9fcb0ca0896a4363c71a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylderhamnosylmaysin 10V, Positive-QTOF	splash10-0002-0000900000-6f569b90316793207a61	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylderhamnosylmaysin 20V, Positive-QTOF	splash10-0002-0000900000-6f569b90316793207a61	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylderhamnosylmaysin 40V, Positive-QTOF	splash10-0002-0492600000-f5af008b8d17ddbe5540	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylderhamnosylmaysin 10V, Negative-QTOF	splash10-0006-0000900000-830e262f8706fd51d8d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylderhamnosylmaysin 20V, Negative-QTOF	splash10-0006-0000900000-0eb6f73fa2c1650dc6d7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylderhamnosylmaysin 40V, Negative-QTOF	splash10-000j-0791200000-c16e3285cbd775e0ac1d	2021-10-21	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

FDB001562

KNApSAcK ID

Not Available

Chemspider ID

59696204

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3'-O-Methylderhamnosylmaysin (HMDB0301878)

MOL for HMDB0301878 (3'-O-Methylderhamnosylmaysin)

3D MOL for HMDB0301878 (3'-O-Methylderhamnosylmaysin)

3D SDF for HMDB0301878 (3'-O-Methylderhamnosylmaysin)

3D-SDF for HMDB0301878 (3'-O-Methylderhamnosylmaysin)

PDB for HMDB0301878 (3'-O-Methylderhamnosylmaysin)

3D PDB for HMDB0301878 (3'-O-Methylderhamnosylmaysin)

SMILES for HMDB0301878 (3'-O-Methylderhamnosylmaysin)

INCHI for HMDB0301878 (3'-O-Methylderhamnosylmaysin)

Structure for HMDB0301878 (3'-O-Methylderhamnosylmaysin)

3D Structure for HMDB0301878 (3'-O-Methylderhamnosylmaysin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra