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Showing metabocard for Monardaein (HMDB0034147)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:56:32 UTC
Update Date2022-03-07 02:54:00 UTC
HMDB IDHMDB0034147
Secondary Accession Numbers
  • HMDB34147
Metabolite Identification
Common NameMonardaein
DescriptionMonardaein belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Monardaein has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make monardaein a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Monardaein.
Structure
Data?1563862518
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034147 (Monardaein)


  Mrv0541 02241216132D          

 65 70  0  0  0  0            999 V2000
    3.9302    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9288   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
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 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
M  CHG  1  61   1
M  END
Download

3D MOL for HMDB0034147 (Monardaein)

HMDB0034147
     RDKit          3D
Monardaein
106111  0  0  0  0  0  0  0  0999 V2000
   -0.4246    2.8011    6.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    2.7942    5.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    3.3099    4.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    2.2890    6.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499    2.2824    4.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745    1.9408    4.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    2.6089    3.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    2.5888    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    1.2545    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    0.2739    1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    0.1035    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3809   -4.2468    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -4.9976    2.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5947   -4.2099   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   -5.0406   -1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.6269   -2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -5.4315   -2.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6862   -7.6991   -3.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6379   -6.4335   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2500    1.4800    2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3058    2.4378    3.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    2.4266    3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8065    0.8740    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    0.8640    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    1.6506   -3.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7842   -0.4273   -2.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.1614   -1.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -2.1698   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -2.8169   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   -0.2304   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -1.5656   -1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6143   -0.8451    1.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    1.4562    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    2.2802   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    3.5538   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617    4.0973    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    4.3352   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934    5.6845   -1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404    6.0459   -1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    6.5533   -2.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    4.2541    4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    2.9870    6.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    1.2961    6.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    3.2582    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    3.0050    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    0.8791    2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    1.1013   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0712   -5.8989    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -3.5730   -2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6066   -8.3458   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -6.8131   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -0.3934   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598    1.1108   -4.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    1.8005   -2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    2.9837   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.3149    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.2806    3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    3.0621    4.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    3.0391    4.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    0.9756    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62104  1  0
 62105  1  0
 65106  1  0
M  CHG  1  19   1
M  END
Download

3D SDF for HMDB0034147 (Monardaein)


  Mrv0541 02241216132D          

 65 70  0  0  0  0            999 V2000
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M  CHG  1  61   1
M  END
> <DATABASE_ID>
HMDB0034147

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)\C=C/C2=CC=C(O)C=C2)OC(OC2=CC3=C(OC4OC(COC(=O)CC(O)=O)C(OC(=O)CC(O)=O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1

> <INCHI_KEY>
HOQNHEQPPFYHLF-UHFFFAOYSA-O

> <FORMULA>
C42H41O23

> <MOLECULAR_WEIGHT>
913.7611

> <EXACT_MASS>
913.203862618

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
86.07307201739158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.998799999999999

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5446104838661694

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9413173718196584

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6937625495737416

> <JCHEM_POLAR_SURFACE_AREA>
365.4

> <JCHEM_REFRACTIVITY>
218.96079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034147 (Monardaein)

HMDB0034147
     RDKit          3D
Monardaein
106111  0  0  0  0  0  0  0  0999 V2000
   -0.4246    2.8011    6.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    2.7942    5.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    3.3099    4.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    2.2890    6.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499    2.2824    4.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745    1.9408    4.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    2.6089    3.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    2.5888    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3962    1.8581   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.6888   -1.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    1.8118   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    2.1567   -0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    1.5249    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    1.4800    2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    1.6760    2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    2.4378    3.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    2.4266    3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    1.6329    2.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    1.6339    2.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    0.8740    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    0.8640    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    1.6506   -3.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    2.6258   -4.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    0.5704   -3.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -0.0476   -5.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -0.4273   -2.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.1614   -1.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -2.1698   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -2.8169   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   -0.2304   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -1.5656   -1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133    0.1022    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143   -0.8451    1.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    1.4562    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    2.2802   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    3.5538   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617    4.0973    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    4.3352   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934    5.6845   -1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404    6.0459   -1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    6.5533   -2.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    4.2541    4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    2.9870    6.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    1.2961    6.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    3.2582    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    3.0050    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    0.8791    2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    1.1013   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -2.4774    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -5.4619    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -5.8989    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -3.5730   -2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -5.0115   -3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -8.1144   -3.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -8.3458   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -6.8131   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -0.3934   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598    1.1108   -4.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    1.8005   -2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    2.9837   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.3149    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.2806    3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    3.0621    4.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    3.0391    4.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    0.9756    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    0.2293    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    0.1870    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    2.1033   -2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.0541   -4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.9825   -4.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -0.9072   -5.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -1.2616   -3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    0.8171   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -1.1260   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863    0.4623   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -1.6073   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260    0.1103   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2387   -0.4828    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205    1.8966    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    4.3796   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364    3.7686   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406    7.2768   -3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 32 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 28 52  1  0
 52 53  2  0
 11 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 58  9  1  0
 53 13  1  0
 53 18  1  0
 27 21  1  0
 50 30  1  0
 45 39  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
 11 72  1  0
 14 73  1  0
 16 74  1  0
 17 75  1  0
 22 76  1  0
 23 77  1  0
 25 78  1  0
 26 79  1  0
 27 80  1  0
 30 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 37 85  1  0
 38 86  1  0
 40 87  1  0
 41 88  1  0
 43 89  1  0
 44 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 51 97  1  0
 52 98  1  0
 54 99  1  0
 55100  1  0
 56101  1  0
 57102  1  0
 58103  1  0
 62104  1  0
 62105  1  0
 65106  1  0
M  CHG  1  19   1
M  END
Download

PDB for HMDB0034147 (Monardaein)

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       7.336   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.336   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.002  -1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.667  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.667  -3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.668  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.668  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.666  -6.929   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.001  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.666  -3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.666  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.001  -1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.333  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.667  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.002  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.334  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.667   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.667   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.335  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.001   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.666   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.001   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.333   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.002   0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -12.669  -1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -11.335  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -11.335  -3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.002   5.389   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.667   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.667   3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.002   2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.334   3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.333   5.389   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.333   2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.669   5.389   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.335   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.003   5.389   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.003   6.929   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.335   7.699   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.669   6.929   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.335   9.239   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.335   3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.003   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.668   3.080   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.668   4.620   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.002  -9.239   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.667  -8.469   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.667  -6.929   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.002  -6.160   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.336  -6.929   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.336  -8.469   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       8.668  -9.239   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.335  -6.160   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.001  -6.929   0.000  0.00  0.00           O+1
HETATM   62  O   UNK     0      -3.333  -6.929   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -10.000  -1.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -8.668  -2.310   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.668  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2   51                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   60                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   61                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   62                                                  
CONECT   13   12   14                                                       
CONECT   14    9   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   64                                                       
CONECT   21   22                                                            
CONECT   22    3   21   23                                                  
CONECT   23   22   24   26                                                  
CONECT   24    5   23   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   28                                                            
CONECT   28   16   27   29                                                  
CONECT   29   28   30   41                                                  
CONECT   30   18   29   31                                                  
CONECT   31   30   38                                                       
CONECT   32   33                                                            
CONECT   33   32   34   63                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   31   37   39                                                  
CONECT   39   38                                                            
CONECT   40   36                                                            
CONECT   41   29                                                            
CONECT   42   43   47                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   42   46                                                       
CONECT   48   46                                                            
CONECT   49   43   50                                                       
CONECT   50   49   51                                                       
CONECT   51    1   50   52                                                  
CONECT   52   51                                                            
CONECT   53   54   58                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   53   57   59                                                  
CONECT   59   58                                                            
CONECT   60    7   55   61                                                  
CONECT   61   10   60                                                       
CONECT   62   12                                                            
CONECT   63   33   64                                                       
CONECT   64   20   63   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END
Download

3D PDB for HMDB0034147 (Monardaein)

COMPND    HMDB0034147
HETATM    1  O1  UNL     1      -0.425   2.801   6.823  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.251   2.794   5.889  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.811   3.310   4.655  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.621   2.289   6.003  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.350   2.282   4.713  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.574   1.941   4.787  1.00  0.00           O  
HETATM    7  O4  UNL     1      -2.809   2.609   3.507  1.00  0.00           O  
HETATM    8  C4  UNL     1      -3.527   2.589   2.314  1.00  0.00           C  
HETATM    9  C5  UNL     1      -4.073   1.254   1.887  1.00  0.00           C  
HETATM   10  O5  UNL     1      -3.172   0.274   1.628  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.863   0.104   0.293  1.00  0.00           C  
HETATM   12  O6  UNL     1      -1.888  -0.842   0.063  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.736  -2.130   0.370  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.591  -2.901   1.130  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.381  -4.247   1.387  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.292  -4.998   2.169  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.275  -4.833   0.865  1.00  0.00           C  
HETATM   18  C11 UNL     1      -0.364  -4.147   0.092  1.00  0.00           C  
HETATM   19  O8  UNL     1       0.676  -4.764  -0.408  1.00  0.00           O1+
HETATM   20  C12 UNL     1       1.595  -4.210  -1.158  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.705  -5.041  -1.668  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.777  -4.627  -2.350  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.798  -5.431  -2.830  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.726  -6.758  -2.603  1.00  0.00           C  
HETATM   25  O9  UNL     1       5.686  -7.699  -3.030  1.00  0.00           O  
HETATM   26  C17 UNL     1       3.627  -7.267  -1.895  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.638  -6.433  -1.435  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.439  -2.874  -1.421  1.00  0.00           C  
HETATM   29  O10 UNL     1       2.344  -2.197  -2.177  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.430  -0.789  -2.254  1.00  0.00           C  
HETATM   31  O11 UNL     1       1.365  -0.324  -3.038  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.397   1.045  -3.181  1.00  0.00           C  
HETATM   33  C22 UNL     1       0.396   1.858  -2.454  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.280   1.689  -1.121  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.100   1.812  -0.014  1.00  0.00           C  
HETATM   36  O13 UNL     1       2.243   2.157  -0.256  1.00  0.00           O  
HETATM   37  C24 UNL     1       0.556   1.525   1.302  1.00  0.00           C  
HETATM   38  C25 UNL     1       1.250   1.480   2.390  1.00  0.00           C  
HETATM   39  C26 UNL     1       2.677   1.676   2.443  1.00  0.00           C  
HETATM   40  C27 UNL     1       3.306   2.438   3.401  1.00  0.00           C  
HETATM   41  C28 UNL     1       4.673   2.427   3.527  1.00  0.00           C  
HETATM   42  C29 UNL     1       5.424   1.633   2.676  1.00  0.00           C  
HETATM   43  O14 UNL     1       6.805   1.634   2.813  1.00  0.00           O  
HETATM   44  C30 UNL     1       4.807   0.874   1.731  1.00  0.00           C  
HETATM   45  C31 UNL     1       3.438   0.864   1.579  1.00  0.00           C  
HETATM   46  C32 UNL     1       2.740   1.651  -3.394  1.00  0.00           C  
HETATM   47  O15 UNL     1       2.725   2.626  -4.423  1.00  0.00           O  
HETATM   48  C33 UNL     1       3.688   0.570  -3.917  1.00  0.00           C  
HETATM   49  O16 UNL     1       3.208  -0.048  -5.047  1.00  0.00           O  
HETATM   50  C34 UNL     1       3.784  -0.427  -2.748  1.00  0.00           C  
HETATM   51  O17 UNL     1       4.566   0.161  -1.743  1.00  0.00           O  
HETATM   52  C35 UNL     1       0.336  -2.170  -0.908  1.00  0.00           C  
HETATM   53  C36 UNL     1      -0.613  -2.817  -0.130  1.00  0.00           C  
HETATM   54  C37 UNL     1      -4.044  -0.230  -0.596  1.00  0.00           C  
HETATM   55  O18 UNL     1      -3.994  -1.566  -1.013  1.00  0.00           O  
HETATM   56  C38 UNL     1      -5.313   0.102   0.147  1.00  0.00           C  
HETATM   57  O19 UNL     1      -5.614  -0.845   1.144  1.00  0.00           O  
HETATM   58  C39 UNL     1      -5.109   1.456   0.762  1.00  0.00           C  
HETATM   59  O20 UNL     1      -4.537   2.280  -0.220  1.00  0.00           O  
HETATM   60  C40 UNL     1      -4.911   3.554  -0.557  1.00  0.00           C  
HETATM   61  O21 UNL     1      -5.862   4.097   0.046  1.00  0.00           O  
HETATM   62  C41 UNL     1      -4.225   4.335  -1.630  1.00  0.00           C  
HETATM   63  C42 UNL     1      -4.793   5.685  -1.763  1.00  0.00           C  
HETATM   64  O22 UNL     1      -5.740   6.046  -1.044  1.00  0.00           O  
HETATM   65  O23 UNL     1      -4.263   6.553  -2.698  1.00  0.00           O  
HETATM   66  H1  UNL     1      -0.471   4.254   4.581  1.00  0.00           H  
HETATM   67  H2  UNL     1      -3.166   2.987   6.687  1.00  0.00           H  
HETATM   68  H3  UNL     1      -2.618   1.296   6.461  1.00  0.00           H  
HETATM   69  H4  UNL     1      -4.451   3.258   2.375  1.00  0.00           H  
HETATM   70  H5  UNL     1      -2.891   3.005   1.494  1.00  0.00           H  
HETATM   71  H6  UNL     1      -4.715   0.879   2.737  1.00  0.00           H  
HETATM   72  H7  UNL     1      -2.409   1.101  -0.023  1.00  0.00           H  
HETATM   73  H8  UNL     1      -3.482  -2.477   1.561  1.00  0.00           H  
HETATM   74  H9  UNL     1      -4.035  -5.462   1.670  1.00  0.00           H  
HETATM   75  H10 UNL     1      -1.071  -5.899   1.063  1.00  0.00           H  
HETATM   76  H11 UNL     1       3.919  -3.573  -2.567  1.00  0.00           H  
HETATM   77  H12 UNL     1       5.645  -5.012  -3.372  1.00  0.00           H  
HETATM   78  H13 UNL     1       5.552  -8.114  -3.963  1.00  0.00           H  
HETATM   79  H14 UNL     1       3.607  -8.346  -1.738  1.00  0.00           H  
HETATM   80  H15 UNL     1       1.796  -6.813  -0.890  1.00  0.00           H  
HETATM   81  H16 UNL     1       2.230  -0.393  -1.205  1.00  0.00           H  
HETATM   82  H17 UNL     1       0.960   1.111  -4.308  1.00  0.00           H  
HETATM   83  H18 UNL     1      -0.629   1.801  -2.959  1.00  0.00           H  
HETATM   84  H19 UNL     1       0.640   2.984  -2.627  1.00  0.00           H  
HETATM   85  H20 UNL     1      -0.549   1.315   1.391  1.00  0.00           H  
HETATM   86  H21 UNL     1       0.705   1.281   3.327  1.00  0.00           H  
HETATM   87  H22 UNL     1       2.727   3.062   4.099  1.00  0.00           H  
HETATM   88  H23 UNL     1       5.149   3.039   4.280  1.00  0.00           H  
HETATM   89  H24 UNL     1       7.252   0.976   3.423  1.00  0.00           H  
HETATM   90  H25 UNL     1       5.387   0.229   1.052  1.00  0.00           H  
HETATM   91  H26 UNL     1       3.013   0.187   0.866  1.00  0.00           H  
HETATM   92  H27 UNL     1       3.254   2.103  -2.563  1.00  0.00           H  
HETATM   93  H28 UNL     1       3.616   3.054  -4.497  1.00  0.00           H  
HETATM   94  H29 UNL     1       4.703   0.982  -4.043  1.00  0.00           H  
HETATM   95  H30 UNL     1       3.619  -0.907  -5.232  1.00  0.00           H  
HETATM   96  H31 UNL     1       4.374  -1.262  -3.159  1.00  0.00           H  
HETATM   97  H32 UNL     1       5.228   0.817  -2.119  1.00  0.00           H  
HETATM   98  H33 UNL     1       0.192  -1.126  -1.101  1.00  0.00           H  
HETATM   99  H34 UNL     1      -3.986   0.462  -1.469  1.00  0.00           H  
HETATM  100  H35 UNL     1      -3.465  -1.607  -1.826  1.00  0.00           H  
HETATM  101  H36 UNL     1      -6.126   0.110  -0.615  1.00  0.00           H  
HETATM  102  H37 UNL     1      -6.239  -0.483   1.816  1.00  0.00           H  
HETATM  103  H38 UNL     1      -6.021   1.897   1.199  1.00  0.00           H  
HETATM  104  H39 UNL     1      -3.151   4.380  -1.504  1.00  0.00           H  
HETATM  105  H40 UNL     1      -4.436   3.769  -2.571  1.00  0.00           H  
HETATM  106  H41 UNL     1      -4.841   7.277  -3.145  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   66
CONECT    4    5   67   68
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   69   70
CONECT    9   10   58   71
CONECT   10   11
CONECT   11   12   54   72
CONECT   12   13
CONECT   13   14   14   53
CONECT   14   15   73
CONECT   15   16   17   17
CONECT   16   74
CONECT   17   18   75
CONECT   18   19   19   53
CONECT   19   20
CONECT   20   21   28   28
CONECT   21   22   22   27
CONECT   22   23   76
CONECT   23   24   24   77
CONECT   24   25   26
CONECT   25   78
CONECT   26   27   27   79
CONECT   27   80
CONECT   28   29   52
CONECT   29   30
CONECT   30   31   50   81
CONECT   31   32
CONECT   32   33   46   82
CONECT   33   34   83   84
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   85
CONECT   38   39   86
CONECT   39   40   40   45
CONECT   40   41   87
CONECT   41   42   42   88
CONECT   42   43   44
CONECT   43   89
CONECT   44   45   45   90
CONECT   45   91
CONECT   46   47   48   92
CONECT   47   93
CONECT   48   49   50   94
CONECT   49   95
CONECT   50   51   96
CONECT   51   97
CONECT   52   53   53   98
CONECT   54   55   56   99
CONECT   55  100
CONECT   56   57   58  101
CONECT   57  102
CONECT   58   59  103
CONECT   59   60
CONECT   60   61   61   62
CONECT   62   63  104  105
CONECT   63   64   64   65
CONECT   65  106
END
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SMILES for HMDB0034147 (Monardaein)

OC1C(COC(=O)\C=C/C2=CC=C(O)C=C2)OC(OC2=CC3=C(OC4OC(COC(=O)CC(O)=O)C(OC(=O)CC(O)=O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C1O
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INCHI for HMDB0034147 (Monardaein)

InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
MonardeinHMDB
Chemical FormulaC42H41O23
Average Molecular Weight913.7611
Monoisotopic Molecular Weight913.203862618
IUPAC Name5-({5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
Traditional Name5-({5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
CAS Registry Number73545-87-6
SMILES
OC1C(COC(=O)\C=C/C2=CC=C(O)C=C2)OC(OC2=CC3=C(OC4OC(COC(=O)CC(O)=O)C(OC(=O)CC(O)=O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C1O
InChI Identifier
InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1
InChI KeyHOQNHEQPPFYHLF-UHFFFAOYSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid 3-O-p-coumaroyl glycosides
Alternative Parents
Substituents
  • Flavonoid 3-o-6-p-coumaroyl-glycoside
  • Anthocyanidin-3-o-glycoside
  • Anthocyanidin-5-o-glycoside
  • Anthocyanin
  • Flavonoid-3-o-glycoside
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Pentacarboxylic acid or derivatives
  • Anthocyanidin
  • Phenolic glycoside
  • Coumaric acid ester
  • Cinnamic acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Coumaric acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Monosaccharide
  • Monocyclic benzene moiety
  • Oxane
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.52ALOGPS
logP2ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.94ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area365.4 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity218.96 m³·mol⁻¹ChemAxon
Polarizability86.07 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+280.42430932474
DeepCCS[M-H]-278.24330932474
DeepCCS[M-2H]-312.20230932474
DeepCCS[M+Na]+286.64430932474
AllCCS[M+H]+275.032859911
AllCCS[M+H-H2O]+275.432859911
AllCCS[M+NH4]+274.632859911
AllCCS[M+Na]+274.532859911
AllCCS[M-H]-270.832859911
AllCCS[M+Na-2H]-275.632859911
AllCCS[M+HCOO]-281.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.16 minutes32390414
Predicted by Siyang on May 30, 202213.6687 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.39 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid218.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2408.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid188.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid169.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid185.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid113.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid456.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid506.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)610.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid878.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid602.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1520.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid373.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate340.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA268.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water263.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monardaein 10V, Positive-QTOFsplash10-01t9-0000000009-c365a0b6bcdfb90a3f442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monardaein 20V, Positive-QTOFsplash10-01t9-0000000039-a38f952ac9d27c252c822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monardaein 40V, Positive-QTOFsplash10-08i0-9800512135-2fc0f01fc2b0224ec6562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monardaein 10V, Negative-QTOFsplash10-03di-1000000009-77b94174baa8d852957c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monardaein 20V, Negative-QTOFsplash10-0r29-9400000027-7aba4ac475f07dff5bc62016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monardaein 40V, Negative-QTOFsplash10-0zfr-9600001000-cfb70b859ba27b45ca4c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monardaein 10V, Positive-QTOFsplash10-06r2-0431074294-b6b4f97b5e9bc07257cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monardaein 20V, Positive-QTOFsplash10-05ir-0320170391-232ab8a141d7106e07512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monardaein 40V, Positive-QTOFsplash10-066s-1950120140-a71f29c5ae14bc00fa212021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012423
KNApSAcK IDC00057524
Chemspider ID3679934
KEGG Compound IDC08723
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4482008
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Liver carboxylesterase 1
General function:
Lipid transport and metabolism
Specific function:
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:
CES1
Uniprot ID:
P23141
Molecular weight:
62520.62
Reactions
Monardaein → {[6-({5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidaniumdetails