Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:07:30 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040562

Secondary Accession Numbers

HMDB40562

Metabolite Identification

Common Name

Mauritianin

Description

Mauritianin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Mauritianin has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and quinoas (Chenopodium quinoa). This could make mauritianin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mauritianin.

Structure

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


  Mrv0541 02241217512D          

 52 57  0  0  0  0            999 V2000
   -4.2870   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 45  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 46 47  2  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

HMDB0040562
     RDKit          3D
Mauritianin
 92 97  0  0  0  0  0  0  0  0999 V2000
    7.2198    1.0140   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318   -0.2034    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771   -0.2510    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -1.0202    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -0.2018    0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -0.7268    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    0.1052    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -0.5518    0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    0.0530    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.4387    0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.6539    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.9432    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -1.0087    1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -1.4698    2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233   -0.5919    3.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825    0.7686    2.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139    1.6614    3.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    1.2266    2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    0.3360    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -3.1948    0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -4.1643    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -5.4485    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -6.4404   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   -7.7395   -0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -6.2249   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -4.9809   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -4.6526   -1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -3.9705   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -2.6921   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -2.4036   -1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.5242    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    2.0894   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    3.0486   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    4.2701   -0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    5.2396   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    5.5969   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    4.9029   -2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    5.2899   -3.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    3.4333   -2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.8605   -3.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    2.6693   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    2.8164   -0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.9394    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    1.3717    3.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    1.4825    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    2.3931   -0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -1.6818   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -2.5984   -1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -2.4244   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554   -3.2943    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6243   -1.3883   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6099   -2.0379    0.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998    1.9394    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    0.8578   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    1.1502   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949    0.0624    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -1.8414    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -0.8424    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -1.7525    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.1967   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -0.3861    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -2.5321    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8989   -1.0163    3.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155    1.9633    4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    2.3015    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    0.8161    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -5.6235    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -8.0162   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -7.0276   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -5.3558   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    1.9457    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    3.1122    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    6.1828   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    6.6414    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    4.9387    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    5.5496   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    5.4291   -2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    4.9167   -4.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    3.2317   -3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    2.8834   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    1.5792   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929    2.8521   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    3.0416    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    1.9108    3.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    1.4857    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.9216   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -0.9470   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -3.1907   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9516   -3.0152   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   -3.0133    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134   -1.0808   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5030   -1.9624   -0.0011 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 31 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 45  7  1  0
 29 11  1  0
 41 33  1  0
 19 13  1  0
 28 21  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  4 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  9 61  1  0
 14 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 22 67  1  0
 24 68  1  0
 25 69  1  0
 27 70  1  0
 31 71  1  0
 33 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
M  END


  Mrv0541 02241217512D          

 52 57  0  0  0  0            999 V2000
   -4.2870   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 45  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 46 47  2  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040562

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3

> <INCHI_KEY>
WRXVPTMENPZUIZ-UHFFFAOYSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.2086855767226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.2891213323333326

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440141526988596

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433888435916724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
169.0338

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040562
     RDKit          3D
Mauritianin
 92 97  0  0  0  0  0  0  0  0999 V2000
    7.2198    1.0140   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318   -0.2034    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771   -0.2510    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -1.0202    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -0.2018    0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -0.7268    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    0.1052    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -0.5518    0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    0.0530    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.4387    0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.6539    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.9432    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -1.0087    1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -1.4698    2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233   -0.5919    3.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825    0.7686    2.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139    1.6614    3.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    1.2266    2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    0.3360    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -3.1948    0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -4.1643    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -5.4485    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -6.4404   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   -7.7395   -0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -6.2249   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -4.9809   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -4.6526   -1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -3.9705   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -2.6921   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -2.4036   -1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.5242    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    2.0894   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    3.0486   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    4.2701   -0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    5.2396   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    5.5969   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    4.9029   -2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    5.2899   -3.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    3.4333   -2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.8605   -3.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    2.6693   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    2.8164   -0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.9394    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    1.3717    3.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    1.4825    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    2.3931   -0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -1.6818   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -2.5984   -1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -2.4244   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554   -3.2943    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6243   -1.3883   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6099   -2.0379    0.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998    1.9394    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    0.8578   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    1.1502   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949    0.0624    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -1.8414    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -0.8424    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -1.7525    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.1967   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -0.3861    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -2.5321    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8989   -1.0163    3.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155    1.9633    4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    2.3015    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    0.8161    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -5.6235    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -8.0162   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -7.0276   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -5.3558   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    1.9457    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    3.1122    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    6.1828   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    6.6414    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    4.9387    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    5.5496   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    5.4291   -2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    4.9167   -4.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    3.2317   -3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    2.8834   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    1.5792   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929    2.8521   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    3.0416    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    1.9108    3.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    1.4857    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.9216   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -0.9470   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -3.1907   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9516   -3.0152   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   -3.0133    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134   -1.0808   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5030   -1.9624   -0.0011 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 31 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 45  7  1  0
 29 11  1  0
 41 33  1  0
 19 13  1  0
 28 21  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  4 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  9 61  1  0
 14 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 22 67  1  0
 24 68  1  0
 25 69  1  0
 27 70  1  0
 31 71  1  0
 33 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  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  O   UNK     0      -8.002  -5.775   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.668  -5.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.333  -5.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -3.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -2.695   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -1.155   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.333  -2.695   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.333  -1.155   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667  -5.775   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -5.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -3.465   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -2.695   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.335  -0.385   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -1.155   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -0.385   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334   1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.925   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   3.465   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001   4.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   5.775   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667   6.544   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.333   3.465   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668   4.235   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002   3.465   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002   6.544   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.668   5.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.333   6.544   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.333   8.084   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.333  -2.695   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.333  -1.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.385   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001   1.155   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -1.155   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -0.385   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   1.155   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.333   1.925   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.333   3.465   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000   3.465   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000   1.925   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.335   1.155   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667   1.925   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002   1.925   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667  -5.775   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667  -7.315   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.335  -8.084   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000  -7.315   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000  -5.775   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.335  -5.005   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001  -8.084   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    5    8   10                                                  
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   50                                                  
CONECT   13    6   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16   34                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   26   28   30                                                  
CONECT   30   23   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34   37                                                  
CONECT   34   17   33   35                                                  
CONECT   35   34   39                                                       
CONECT   36   37                                                            
CONECT   37   33   36   38                                                  
CONECT   38   37   39   45                                                  
CONECT   39   35   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   19   41   43                                                  
CONECT   43   16   42   44                                                  
CONECT   44   43                                                            
CONECT   45   38                                                            
CONECT   46   47   51                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   12   49   51                                                  
CONECT   51   46   50                                                       
CONECT   52   47                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0040562
HETATM    1  C1  UNL     1       7.220   1.014  -0.548  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.132  -0.203   0.388  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.877  -0.251   0.896  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.928  -1.020   0.332  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.822  -0.202   0.025  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.698  -0.727   0.604  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.441   0.105   0.343  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.421  -0.552   0.943  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.792   0.053   1.114  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.715  -0.439   0.143  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.312  -1.654   0.161  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.476  -1.943   0.767  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.291  -1.009   1.504  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.313  -1.470   2.347  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.123  -0.592   3.021  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.982   0.769   2.912  1.00  0.00           C  
HETATM   17  O5  UNL     1      -6.814   1.661   3.607  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.989   1.227   2.092  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.163   0.336   1.403  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.958  -3.195   0.714  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.346  -4.164   0.091  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.917  -5.449   0.079  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.244  -6.440  -0.589  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.731  -7.739  -0.656  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.028  -6.225  -1.247  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.469  -4.981  -1.238  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.271  -4.653  -1.854  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.152  -3.970  -0.560  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.640  -2.692  -0.516  1.00  0.00           C  
HETATM   30  O9  UNL     1      -0.560  -2.404  -1.074  1.00  0.00           O  
HETATM   31  C22 UNL     1      -0.714   1.524   1.211  1.00  0.00           C  
HETATM   32  O10 UNL     1      -0.823   2.089  -0.057  1.00  0.00           O  
HETATM   33  C23 UNL     1      -1.832   3.049  -0.171  1.00  0.00           C  
HETATM   34  O11 UNL     1      -1.186   4.270  -0.377  1.00  0.00           O  
HETATM   35  C24 UNL     1      -1.940   5.240  -0.966  1.00  0.00           C  
HETATM   36  C25 UNL     1      -3.209   5.597  -0.255  1.00  0.00           C  
HETATM   37  C26 UNL     1      -2.229   4.903  -2.396  1.00  0.00           C  
HETATM   38  O12 UNL     1      -1.108   5.290  -3.141  1.00  0.00           O  
HETATM   39  C27 UNL     1      -2.418   3.433  -2.571  1.00  0.00           C  
HETATM   40  O13 UNL     1      -1.260   2.860  -3.149  1.00  0.00           O  
HETATM   41  C28 UNL     1      -2.694   2.669  -1.324  1.00  0.00           C  
HETATM   42  O14 UNL     1      -4.034   2.816  -0.982  1.00  0.00           O  
HETATM   43  C29 UNL     1       0.634   1.939   1.831  1.00  0.00           C  
HETATM   44  O15 UNL     1       0.856   1.372   3.054  1.00  0.00           O  
HETATM   45  C30 UNL     1       1.750   1.482   0.888  1.00  0.00           C  
HETATM   46  O16 UNL     1       1.924   2.393  -0.156  1.00  0.00           O  
HETATM   47  C31 UNL     1       5.303  -1.682  -0.977  1.00  0.00           C  
HETATM   48  O17 UNL     1       4.280  -2.598  -1.288  1.00  0.00           O  
HETATM   49  C32 UNL     1       6.604  -2.424  -0.696  1.00  0.00           C  
HETATM   50  O18 UNL     1       6.355  -3.294   0.366  1.00  0.00           O  
HETATM   51  C33 UNL     1       7.624  -1.388  -0.366  1.00  0.00           C  
HETATM   52  O19 UNL     1       8.610  -2.038   0.415  1.00  0.00           O  
HETATM   53  H1  UNL     1       7.400   1.939   0.073  1.00  0.00           H  
HETATM   54  H2  UNL     1       7.978   0.858  -1.321  1.00  0.00           H  
HETATM   55  H3  UNL     1       6.202   1.150  -0.965  1.00  0.00           H  
HETATM   56  H4  UNL     1       7.895   0.062   1.199  1.00  0.00           H  
HETATM   57  H5  UNL     1       4.555  -1.841   0.999  1.00  0.00           H  
HETATM   58  H6  UNL     1       2.840  -0.842   1.720  1.00  0.00           H  
HETATM   59  H7  UNL     1       2.470  -1.752   0.260  1.00  0.00           H  
HETATM   60  H8  UNL     1       1.349   0.197  -0.758  1.00  0.00           H  
HETATM   61  H9  UNL     1      -1.181  -0.386   2.089  1.00  0.00           H  
HETATM   62  H10 UNL     1      -5.433  -2.532   2.445  1.00  0.00           H  
HETATM   63  H11 UNL     1      -6.899  -1.016   3.659  1.00  0.00           H  
HETATM   64  H12 UNL     1      -6.516   1.963   4.538  1.00  0.00           H  
HETATM   65  H13 UNL     1      -4.856   2.301   1.984  1.00  0.00           H  
HETATM   66  H14 UNL     1      -3.438   0.816   0.766  1.00  0.00           H  
HETATM   67  H15 UNL     1      -4.851  -5.624   0.583  1.00  0.00           H  
HETATM   68  H16 UNL     1      -4.585  -8.016  -0.230  1.00  0.00           H  
HETATM   69  H17 UNL     1      -1.533  -7.028  -1.758  1.00  0.00           H  
HETATM   70  H18 UNL     1       0.262  -5.356  -2.360  1.00  0.00           H  
HETATM   71  H19 UNL     1      -1.482   1.946   1.852  1.00  0.00           H  
HETATM   72  H20 UNL     1      -2.335   3.112   0.810  1.00  0.00           H  
HETATM   73  H21 UNL     1      -1.305   6.183  -0.911  1.00  0.00           H  
HETATM   74  H22 UNL     1      -3.210   6.641   0.163  1.00  0.00           H  
HETATM   75  H23 UNL     1      -3.464   4.939   0.597  1.00  0.00           H  
HETATM   76  H24 UNL     1      -4.049   5.550  -0.973  1.00  0.00           H  
HETATM   77  H25 UNL     1      -3.143   5.429  -2.761  1.00  0.00           H  
HETATM   78  H26 UNL     1      -1.123   4.917  -4.065  1.00  0.00           H  
HETATM   79  H27 UNL     1      -3.228   3.232  -3.341  1.00  0.00           H  
HETATM   80  H28 UNL     1      -1.328   2.883  -4.134  1.00  0.00           H  
HETATM   81  H29 UNL     1      -2.531   1.579  -1.584  1.00  0.00           H  
HETATM   82  H30 UNL     1      -4.593   2.852  -1.822  1.00  0.00           H  
HETATM   83  H31 UNL     1       0.646   3.042   1.818  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.375   1.911   3.678  1.00  0.00           H  
HETATM   85  H33 UNL     1       2.681   1.486   1.482  1.00  0.00           H  
HETATM   86  H34 UNL     1       2.161   1.922  -1.005  1.00  0.00           H  
HETATM   87  H35 UNL     1       5.452  -0.947  -1.761  1.00  0.00           H  
HETATM   88  H36 UNL     1       4.570  -3.191  -2.051  1.00  0.00           H  
HETATM   89  H37 UNL     1       6.952  -3.015  -1.545  1.00  0.00           H  
HETATM   90  H38 UNL     1       6.930  -3.013   1.125  1.00  0.00           H  
HETATM   91  H39 UNL     1       8.113  -1.081  -1.319  1.00  0.00           H  
HETATM   92  H40 UNL     1       9.503  -1.962  -0.001  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   51   56
CONECT    3    4
CONECT    4    5   47   57
CONECT    5    6
CONECT    6    7   58   59
CONECT    7    8   45   60
CONECT    8    9
CONECT    9   10   31   61
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13   20
CONECT   13   14   14   19
CONECT   14   15   62
CONECT   15   16   16   63
CONECT   16   17   18
CONECT   17   64
CONECT   18   19   19   65
CONECT   19   66
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   67
CONECT   23   24   25   25
CONECT   24   68
CONECT   25   26   69
CONECT   26   27   28   28
CONECT   27   70
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   43   71
CONECT   32   33
CONECT   33   34   41   72
CONECT   34   35
CONECT   35   36   37   73
CONECT   36   74   75   76
CONECT   37   38   39   77
CONECT   38   78
CONECT   39   40   41   79
CONECT   40   80
CONECT   41   42   81
CONECT   42   82
CONECT   43   44   45   83
CONECT   44   84
CONECT   45   46   85
CONECT   46   86
CONECT   47   48   49   87
CONECT   48   88
CONECT   49   50   51   89
CONECT   50   90
CONECT   51   52   91
CONECT   52   92
END

HMDB0040562
     RDKit          3D
Mauritianin
 92 97  0  0  0  0  0  0  0  0999 V2000
    7.2198    1.0140   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318   -0.2034    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771   -0.2510    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -1.0202    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -0.2018    0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -0.7268    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    0.1052    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -0.5518    0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    0.0530    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.4387    0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.6539    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.9432    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -1.0087    1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -1.4698    2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233   -0.5919    3.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825    0.7686    2.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139    1.6614    3.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    1.2266    2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    0.3360    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -3.1948    0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -4.1643    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -5.4485    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -6.4404   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   -7.7395   -0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -6.2249   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -4.9809   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -4.6526   -1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -3.9705   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -2.6921   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -2.4036   -1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.5242    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    2.0894   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    3.0486   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    4.2701   -0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    5.2396   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    5.5969   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    4.9029   -2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    5.2899   -3.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    3.4333   -2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.8605   -3.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    2.6693   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    2.8164   -0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.9394    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    1.3717    3.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    1.4825    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    2.3931   -0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -1.6818   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -2.5984   -1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -2.4244   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554   -3.2943    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6243   -1.3883   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6099   -2.0379    0.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998    1.9394    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    0.8578   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    1.1502   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949    0.0624    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -1.8414    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -0.8424    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -1.7525    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.1967   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -0.3861    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -2.5321    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8989   -1.0163    3.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155    1.9633    4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    2.3015    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    0.8161    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -5.6235    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -8.0162   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -7.0276   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -5.3558   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    1.9457    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    3.1122    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    6.1828   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    6.6414    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    4.9387    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    5.5496   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    5.4291   -2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    4.9167   -4.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    3.2317   -3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    2.8834   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    1.5792   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929    2.8521   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    3.0416    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    1.9108    3.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    1.4857    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.9216   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -0.9470   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -3.1907   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9516   -3.0152   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   -3.0133    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134   -1.0808   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5030   -1.9624   -0.0011 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 31 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 45  7  1  0
 29 11  1  0
 41 33  1  0
 19 13  1  0
 28 21  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  4 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  9 61  1  0
 14 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 22 67  1  0
 24 68  1  0
 25 69  1  0
 27 70  1  0
 31 71  1  0
 33 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-O-[2,6-Di-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl] kaempferol	HMDB
Kaempferol 3-(2g-rhamnosylrobinobioside)	HMDB
Kaempferol 3-O-(2,6-di-O-alpha-L-rhamnopyranosyl)-beta-D-galactopyranoside	MeSH
Mauritianin	MeSH

Chemical Formula

C₃₃H₄₀O₁₉

Average Molecular Weight

740.6593

Monoisotopic Molecular Weight

740.216379098

IUPAC Name

3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

109008-28-8

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3

InChI Key

WRXVPTMENPZUIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040562)
Cytoplasm (HMDB: HMDB0040562)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040562)

Source

Exogenous

Food

Food (HMDB: HMDB0040562)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Herb and spice

Other seed

Quinoa (FooDB: FOOD00441)

Endogenous

Plant

Plant (HMDB: HMDB0040562)
Poaceae (HMDB: HMDB0040562)

Not Available

Nutrient (HMDB: HMDB0040562)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 - 204 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	164100 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.42 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-1.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.03 m³·mol⁻¹	ChemAxon
Polarizability	71.21 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	251.591	30932474
DeepCCS	[M-H]-	249.766	30932474
DeepCCS	[M-2H]-	283.007	30932474
DeepCCS	[M+Na]+	257.224	30932474
AllCCS	[M+H]+	252.2	32859911
AllCCS	[M+H-H2O]+	251.7	32859911
AllCCS	[M+NH4]+	252.5	32859911
AllCCS	[M+Na]+	252.6	32859911
AllCCS	[M-H]-	247.2	32859911
AllCCS	[M+Na-2H]-	250.8	32859911
AllCCS	[M+HCOO]-	254.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mauritianin	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	6170.6	Standard polar	33892256
Mauritianin	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	5745.8	Standard non polar	33892256
Mauritianin	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	6703.7	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 - Mauritianin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritianin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mauritianin , negative-QTOF	splash10-001r-0090000300-4a281c05bd1fbd9980f6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mauritianin Linear Ion Trap , positive-QTOF	splash10-000j-0062695400-779e6c1523029e32607e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mauritianin Linear Ion Trap , positive-QTOF	splash10-000j-0062694300-c9a28260e5488d72cac3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mauritianin Linear Ion Trap , positive-QTOF	splash10-004i-0001900000-887349d2577338785bc0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mauritianin Linear Ion Trap , positive-QTOF	splash10-004i-0001900000-99cc45cf65f3f76bfd12	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mauritianin , positive-QTOF	splash10-000i-0090000000-24773fdaeaaaa615ca8a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mauritianin 20V, Negative-QTOF	splash10-000i-0020000900-c7c06a0b985d504a0cd8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mauritianin 40V, Negative-QTOF	splash10-001i-0090000100-615c51b008ff693b70cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mauritianin 20V, Positive-QTOF	splash10-000i-0190100000-d43d4fd116732ae92e11	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mauritianin 10V, Positive-QTOF	splash10-000i-0090210100-50ad17751339ef4dff7b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mauritianin 40V, Positive-QTOF	splash10-000i-2090000000-7f95d7956ae475bb4c18	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mauritianin 10V, Negative-QTOF	splash10-000i-0000000900-27cc367e56c958f9d838	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 10V, Positive-QTOF	splash10-002s-0180190500-32d6f7cebad844f3c5a9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 20V, Positive-QTOF	splash10-000j-0190330000-2e1398df61c8d9249393	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 40V, Positive-QTOF	splash10-052r-0392110000-0119219f1cf9c646af2b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 10V, Positive-QTOF	splash10-002s-0180190500-32d6f7cebad844f3c5a9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 20V, Positive-QTOF	splash10-000j-0190330000-2e1398df61c8d9249393	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 40V, Positive-QTOF	splash10-052r-0392110000-0119219f1cf9c646af2b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 10V, Negative-QTOF	splash10-000i-3581491800-ad6f6f9f149379a68ecc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 20V, Negative-QTOF	splash10-000i-2590030100-a7bc0a3a93f969f81355	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 40V, Negative-QTOF	splash10-000i-1490000000-2c8595cbf662710eb149	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 10V, Negative-QTOF	splash10-000i-3581491800-ad6f6f9f149379a68ecc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 20V, Negative-QTOF	splash10-000i-2590030100-a7bc0a3a93f969f81355	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 40V, Negative-QTOF	splash10-000i-1490000000-2c8595cbf662710eb149	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritianin 10V, Positive-QTOF	splash10-000i-0090000200-55d78feaed38511c5454	2021-09-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB020338

KNApSAcK ID

C00005206

Chemspider ID

4573016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5459192

PDB ID

Not Available

ChEBI ID

169541

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884401

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 Mauritianin (HMDB0040562)

MOL for HMDB0040562 (Mauritianin)

3D MOL for HMDB0040562 (Mauritianin)

3D SDF for HMDB0040562 (Mauritianin)

3D-SDF for HMDB0040562 (Mauritianin)

PDB for HMDB0040562 (Mauritianin)

3D PDB for HMDB0040562 (Mauritianin)

SMILES for HMDB0040562 (Mauritianin)

INCHI for HMDB0040562 (Mauritianin)

Structure for HMDB0040562 (Mauritianin)

3D Structure for HMDB0040562 (Mauritianin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra