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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:16:32 UTC

Update Date

2021-09-23 03:16:32 UTC

HMDB ID

HMDB0301877

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Derhamnosylmaysin

Description

Derhamnosylmaysin 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. Derhamnosylmaysin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Derhamnosylmaysin can be found in corn, which makes derhamnosylmaysin a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212192D          

 31 34  0  0  0  0            999 V2000
   -2.0676   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -1.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -1.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    0.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -2.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -1.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -1.9528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9255   -2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -3.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4965   -2.7778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4965   -1.9528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7821   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -3.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399   -3.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -4.0153    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 27  2  0  0  0  0
 27  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
  2 19  1  0  0  0  0
 11 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 25 28  1  1  0  0  0
 23 29  2  0  0  0  0
 22 30  1  6  0  0  0
 24 31  1  6  0  0  0
M  END

HMDB0301877
     RDKit          3D
Derhamnosylmaysin
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.2995   -0.0338   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    0.3125   -0.5400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9105    1.3910    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    1.1409    1.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8167    0.8337    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    1.8819    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    3.0845    0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    1.7783   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.5761   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.4242   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -0.6832   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935   -0.7534   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -1.8973   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -1.8943   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.7675   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -0.8849   -2.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    0.3603   -1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    1.4918   -2.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    0.3807   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -1.7750    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.6372    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6529    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -0.4579    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -0.3441    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.4761    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    0.3638    2.3468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7131    1.2344    3.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -0.6090    1.7468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0506   -1.7653    2.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -0.8389    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632   -1.9535   -0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.8590   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.8593   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.2910   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    0.5842   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    2.2168    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    3.8958   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    2.5789   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -2.8058   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -2.7843   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033   -0.1184   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202    1.5370   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    1.3069   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -2.7219    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -1.7650    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -0.1360    3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    1.8516    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -0.1300    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289   -1.6377    3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30  2  1  0
 24  5  1  0
 23  9  1  0
 19 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  4 36  1  1
  7 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 25 45  1  0
 26 46  1  1
 27 47  1  0
 28 48  1  6
 29 49  1  0
M  END

  Mrv0541 02241212192D          

 31 34  0  0  0  0            999 V2000
   -2.0676   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -1.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -1.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    0.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -2.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -1.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -1.9528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9255   -2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -3.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4965   -2.7778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4965   -1.9528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7821   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -3.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399   -3.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -4.0153    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 27  2  0  0  0  0
 27  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
  2 19  1  0  0  0  0
 11 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 25 28  1  1  0  0  0
 23 29  2  0  0  0  0
 22 30  1  6  0  0  0
 24 31  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0301877

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H]([C@@H](O)[C@H](O)C1=O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O10/c1-7-17(26)19(28)20(29)21(30-7)16-12(25)6-14-15(18(16)27)11(24)5-13(31-14)8-2-3-9(22)10(23)4-8/h2-7,19-23,25,27-29H,1H3/t7-,19+,20-,21+/m0/s1

> <INCHI_KEY>
WDPQNSQNFBXQCI-IMQBRNHPSA-N

> <FORMULA>
C21H18O10

> <MOLECULAR_WEIGHT>
430.3616

> <EXACT_MASS>
430.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.97985996076681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.3078890480000003

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.488686573690947

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196345583929597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.740364509097554

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
105.70269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301877
     RDKit          3D
Derhamnosylmaysin
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.2995   -0.0338   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    0.3125   -0.5400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9105    1.3910    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    1.1409    1.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8167    0.8337    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    1.8819    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    3.0845    0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    1.7783   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.5761   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.4242   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -0.6832   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935   -0.7534   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -1.8973   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -1.8943   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.7675   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -0.8849   -2.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    0.3603   -1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    1.4918   -2.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    0.3807   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -1.7750    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.6372    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6529    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -0.4579    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -0.3441    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.4761    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    0.3638    2.3468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7131    1.2344    3.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -0.6090    1.7468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0506   -1.7653    2.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -0.8389    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632   -1.9535   -0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.8590   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.8593   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.2910   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    0.5842   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    2.2168    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    3.8958   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    2.5789   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -2.8058   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -2.7843   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033   -0.1184   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202    1.5370   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    1.3069   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -2.7219    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -1.7650    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -0.1360    3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    1.8516    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -0.1300    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289   -1.6377    3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30  2  1  0
 24  5  1  0
 23  9  1  0
 19 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  4 36  1  1
  7 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 25 45  1  0
 26 46  1  1
 27 47  1  0
 28 48  1  6
 29 49  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      -3.860  -0.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.193  -1.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.860  -3.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.526  -2.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.526  -1.335   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.192  -0.565   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.192  -3.645   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.141  -2.875   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.141  -1.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.475  -0.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.809   1.745   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.475   0.975   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.809  -1.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.143  -0.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.143   0.975   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.476   1.745   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.192  -5.185   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.860  -5.185   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.527  -0.565   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.809   3.285   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.861  -2.875   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.194  -3.645   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.194  -5.185   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.861  -5.955   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.527  -5.185   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.527  -3.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.193  -2.875   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.193  -5.955   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.528  -5.955   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.528  -2.875   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.861  -7.495   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   27   19                                                  
CONECT    3   27    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   20                                                  
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    2                                                            
CONECT   20   11                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27    2    3   26                                                  
CONECT   28   25                                                            
CONECT   29   23                                                            
CONECT   30   22                                                            
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0301877
HETATM    1  C1  UNL     1      -3.300  -0.034  -1.645  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.289   0.312  -0.540  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.910   1.391   0.191  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.179   1.141   1.359  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.817   0.834   0.930  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.102   1.882   0.282  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.773   3.084   0.134  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.155   1.778  -0.184  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.825   0.576  -0.036  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.044   0.424  -0.470  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.742  -0.683  -0.366  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.094  -0.753  -0.881  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.842  -1.897  -0.780  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.116  -1.894  -1.292  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.651  -0.767  -1.902  1.00  0.00           C  
HETATM   16  O4  UNL     1       7.947  -0.885  -2.381  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.889   0.360  -1.992  1.00  0.00           C  
HETATM   18  O5  UNL     1       6.398   1.492  -2.593  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.601   0.381  -1.482  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.177  -1.775   0.236  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.868  -1.637   0.710  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.357  -2.653   1.264  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.193  -0.458   0.572  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.125  -0.344   1.058  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.590  -1.476   1.625  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.904   0.364   2.347  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.713   1.234   3.170  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.902  -0.609   1.747  1.00  0.00           C  
HETATM   29  O9  UNL     1      -5.051  -1.765   2.495  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.583  -0.839   0.317  1.00  0.00           C  
HETATM   31  O10 UNL     1      -4.563  -1.953  -0.144  1.00  0.00           O  
HETATM   32  H1  UNL     1      -2.679  -0.859  -1.304  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.722   0.859  -1.865  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.905  -0.291  -2.542  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.286   0.584  -1.014  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.112   2.217   1.803  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.396   3.896  -0.297  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.672   2.579  -0.668  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.500  -2.806  -0.325  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.750  -2.784  -1.235  1.00  0.00           H  
HETATM   41  H10 UNL     1       8.403  -0.118  -2.833  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.320   1.537  -2.980  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.029   1.307  -1.577  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.651  -2.722   0.374  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.387  -1.765   2.009  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.284  -0.136   3.074  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.201   1.852   2.566  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.921  -0.130   1.737  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.529  -1.638   3.328  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   30   35
CONECT    3    4
CONECT    4    5   26   36
CONECT    5    6    6   24
CONECT    6    7    8
CONECT    7   37
CONECT    8    9    9   38
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   20   20
CONECT   12   13   13   19
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   17
CONECT   16   41
CONECT   17   18   19   19
CONECT   18   42
CONECT   19   43
CONECT   20   21   44
CONECT   21   22   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   45
CONECT   26   27   28   46
CONECT   27   47
CONECT   28   29   30   48
CONECT   29   49
CONECT   30   31   31
END

HMDB0301877
     RDKit          3D
Derhamnosylmaysin
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.2995   -0.0338   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    0.3125   -0.5400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9105    1.3910    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    1.1409    1.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8167    0.8337    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    1.8819    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    3.0845    0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    1.7783   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.5761   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.4242   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -0.6832   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935   -0.7534   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -1.8973   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -1.8943   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.7675   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -0.8849   -2.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    0.3603   -1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    1.4918   -2.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    0.3807   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -1.7750    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.6372    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6529    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -0.4579    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -0.3441    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.4761    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    0.3638    2.3468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7131    1.2344    3.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -0.6090    1.7468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0506   -1.7653    2.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -0.8389    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632   -1.9535   -0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.8590   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.8593   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.2910   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    0.5842   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    2.2168    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    3.8958   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    2.5789   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -2.8058   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -2.7843   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033   -0.1184   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202    1.5370   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    1.3069   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -2.7219    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -1.7650    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -0.1360    3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    1.8516    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -0.1300    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289   -1.6377    3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30  2  1  0
 24  5  1  0
 23  9  1  0
 19 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  4 36  1  1
  7 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 25 45  1  0
 26 46  1  1
 27 47  1  0
 28 48  1  6
 29 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₁₀

Average Molecular Weight

430.3616

Monoisotopic Molecular Weight

430.089996796

IUPAC Name

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

Traditional Name

6-[(2R,3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H]([C@@H](O)[C@H](O)C1=O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C21H18O10/c1-7-17(26)19(28)20(29)21(30-7)16-12(25)6-14-15(18(16)27)11(24)5-13(31-14)8-2-3-9(22)10(23)4-8/h2-7,19-23,25,27-29H,1H3/t7-,19+,20-,21+/m0/s1

InChI Key

WDPQNSQNFBXQCI-IMQBRNHPSA-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
7-hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Oxane
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ketone
1,2-diol
Secondary alcohol
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301877)

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	1.6	ALOGPS
logP	1.31	ChemAxon
logS	-2.5	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	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	105.7 m³·mol⁻¹	ChemAxon
Polarizability	41.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	203.186	32859911
AllCCS	[M+H-H2O]+	200.469	32859911
AllCCS	[M+Na]+	206.408	32859911
AllCCS	[M+NH4]+	205.691	32859911
AllCCS	[M-H]-	201.112	32859911
AllCCS	[M+Na-2H]-	201.64	32859911
AllCCS	[M+HCOO]-	202.382	32859911
DeepCCS	[M+H]+	201.602	30932474
DeepCCS	[M-H]-	199.625	30932474
DeepCCS	[M-2H]-	232.867	30932474
DeepCCS	[M+Na]+	207.516	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Derhamnosylmaysin,5TMS,isomer #15	CC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)O1	3813.8	Semi standard non polar	33892256
Derhamnosylmaysin,5TMS,isomer #15	CC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)O1	3903.4	Standard non polar	33892256
Derhamnosylmaysin,5TMS,isomer #15	CC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)O1	4225.6	Standard polar	33892256
Derhamnosylmaysin,6TMS,isomer #6	CC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)O1	3884.9	Semi standard non polar	33892256
Derhamnosylmaysin,6TMS,isomer #6	CC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)O1	3929.4	Standard non polar	33892256
Derhamnosylmaysin,6TMS,isomer #6	CC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)O1	4118.5	Standard polar	33892256
Derhamnosylmaysin,6TMS,isomer #8	CC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)O1	3878.1	Semi standard non polar	33892256
Derhamnosylmaysin,6TMS,isomer #8	CC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)O1	3945.9	Standard non polar	33892256
Derhamnosylmaysin,6TMS,isomer #8	CC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)O1	4089.0	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 - Derhamnosylmaysin 10V, Positive-QTOF	splash10-001i-0001900000-94f2d2335ac33ceabec9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derhamnosylmaysin 20V, Positive-QTOF	splash10-01pk-1533900000-770cc03d99a62fef7e9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derhamnosylmaysin 40V, Positive-QTOF	splash10-052b-2493100000-bee47edf55ac6c270352	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derhamnosylmaysin 10V, Negative-QTOF	splash10-004i-0012900000-781c8ab3cc8b2754853e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derhamnosylmaysin 20V, Negative-QTOF	splash10-06vr-9137500000-5a27710672756cf35802	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derhamnosylmaysin 40V, Negative-QTOF	splash10-0a4l-9341000000-5a38833ee065df824d5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derhamnosylmaysin 10V, Positive-QTOF	splash10-001i-0000900000-20eb3d8dfaceeedd0269	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derhamnosylmaysin 20V, Positive-QTOF	splash10-001i-0000900000-20eb3d8dfaceeedd0269	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derhamnosylmaysin 40V, Positive-QTOF	splash10-0012-0492600000-ca9ba9d221b57a0de5a9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derhamnosylmaysin 10V, Negative-QTOF	splash10-004i-0000900000-b5ee7d762a01e848ccc5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derhamnosylmaysin 20V, Negative-QTOF	splash10-004i-0000900000-de00e076e2e75eb6e2dc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Derhamnosylmaysin 40V, Negative-QTOF	splash10-004i-0791200000-2627d4891fa1396cd589	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

FDB001561

KNApSAcK ID

Not Available

Chemspider ID

59696203

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 Derhamnosylmaysin (HMDB0301877)

MOL for HMDB0301877 (Derhamnosylmaysin)

3D MOL for HMDB0301877 (Derhamnosylmaysin)

3D SDF for HMDB0301877 (Derhamnosylmaysin)

3D-SDF for HMDB0301877 (Derhamnosylmaysin)

PDB for HMDB0301877 (Derhamnosylmaysin)

3D PDB for HMDB0301877 (Derhamnosylmaysin)

SMILES for HMDB0301877 (Derhamnosylmaysin)

INCHI for HMDB0301877 (Derhamnosylmaysin)

Structure for HMDB0301877 (Derhamnosylmaysin)

3D Structure for HMDB0301877 (Derhamnosylmaysin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra