MiMeDB: Showing metabocard for Astragalin (MMDBc0052884)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:08:00 UTC

Update Date

2024-04-30 20:43:41 UTC

Metabolite ID

MMDBc0052884

Metabolite Identification

Common Name

Astragalin

Description

Astragalin 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. Thus, astragalin is considered to be a flavonoid. Astragalin is found, on average, in the highest concentration within a few different foods, such as yellow wax beans (Phaseolus vulgaris), green beans (Phaseolus vulgaris), and common beans (Phaseolus vulgaris) and in a lower concentration in red raspberries (Rubus idaeus), broad beans (Vicia faba), and teas (Camellia sinensis). Astragalin has also been detected, but not quantified in, several different foods, such as black chokeberries (Photinia melanocarpa), grapefruit/pummelo hybrids (Citrus paradisi X Citrus maxima), arabica coffees (Coffea arabica), eggplants (Solanum melongena), and mugworts (Artemisia vulgaris). This could make astragalin a potential biomarker for the consumption of these foods. Astragalin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Astragalin.

Structure

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


  Mrv1652309272007302D          

 32 35  0  0  0  0            999 V2000
 9999.6268 9999.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.054210000.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4842 9997.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1982 9997.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6268 9999.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6248 9997.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0542 9996.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.198210003.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2013 9999.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.771710002.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201410002.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.486810001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.486810000.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201310000.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.484810003.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.770310003.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055610003.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055610002.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.770210001.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.484810002.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627610002.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.913110001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.913110000.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627610000.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.342110000.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.342110001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0549 9999.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3404 9998.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3404 9997.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0549 9997.4448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.7694 9997.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7694 9998.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 15  8  1  0  0  0  0
 12 10  1  0  0  0  0
 14  9  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 26 25  2  0  0  0  0
  1 24  2  0  0  0  0
 26 18  1  0  0  0  0
 25  2  1  0  0  0  0
 22 11  2  0  0  0  0
 14 23  2  0  0  0  0
 27 28  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
 27 32  1  0  0  0  0
 31 32  1  0  0  0  0
 27  2  1  6  0  0  0
 31  3  1  6  0  0  0
 30  7  1  1  0  0  0
 29  6  1  6  0  0  0
 28  5  1  1  0  0  0
M  END

HMDB0037429
     RDKit          3D
Astragalin
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.0090   -2.7625    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -1.9452    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -0.6318   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -0.2949   -0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    0.1030    0.6212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2427   -0.9778    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -0.9715    0.5865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8642   -1.8197   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -3.1444   -0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.3615    0.4101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4925    0.4071    0.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    1.4587    1.0836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0562    2.6592    0.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    1.4224    0.3786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2316    2.4327    0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    0.2229   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.5973   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    2.4365   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    3.7196   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    4.2397   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    5.5231   -2.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    3.4037   -2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    2.1165   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -0.2335   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -1.4377    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -1.8598    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -3.1323    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -3.5752    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721   -4.0510    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -3.6633    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -4.5562    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -2.3829    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.2295    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -1.4750    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -1.4179   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482   -1.8276   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -3.3056    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    0.6288   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767    1.2995    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    1.2191    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    3.0895    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    1.6042   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    3.3052    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    2.1308   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    4.4108   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    5.8476   -3.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392    3.7990   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    1.5091   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -1.1642    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026   -3.9948    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -5.0569    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -5.4956    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 14  5  1  0
 23 17  1  0
 32 25  1  0
  5 33  1  1
  7 34  1  1
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  6
 11 39  1  0
 12 40  1  1
 13 41  1  0
 14 42  1  6
 15 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END


  Mrv1652309272007302D          

 32 35  0  0  0  0            999 V2000
 9999.6268 9999.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.054210000.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4842 9997.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1982 9997.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6268 9999.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6248 9997.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0542 9996.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.198210003.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2013 9999.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.771710002.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201410002.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.486810001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.486810000.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201310000.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.484810003.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.770310003.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055610003.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055610002.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.770210001.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.484810002.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627610002.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.913110001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.913110000.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627610000.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.342110000.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.342110001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0549 9999.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3404 9998.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3404 9997.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0549 9997.4448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.7694 9997.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7694 9998.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 15  8  1  0  0  0  0
 12 10  1  0  0  0  0
 14  9  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 26 25  2  0  0  0  0
  1 24  2  0  0  0  0
 26 18  1  0  0  0  0
 25  2  1  0  0  0  0
 22 11  2  0  0  0  0
 14 23  2  0  0  0  0
 27 28  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
 27 32  1  0  0  0  0
 31 32  1  0  0  0  0
 27  2  1  6  0  0  0
 31  3  1  6  0  0  0
 30  7  1  1  0  0  0
 29  6  1  6  0  0  0
 28  5  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0052884

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1

> <INCHI_KEY>
JPUKWEQWGBDDQB-QSOFNFLRSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.390885682724715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.15873002566666658

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869704355311086

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3723484229657545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
107.29459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
astragalin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037429
     RDKit          3D
Astragalin
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.0090   -2.7625    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -1.9452    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -0.6318   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -0.2949   -0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    0.1030    0.6212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2427   -0.9778    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -0.9715    0.5865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8642   -1.8197   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -3.1444   -0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.3615    0.4101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4925    0.4071    0.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    1.4587    1.0836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0562    2.6592    0.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    1.4224    0.3786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2316    2.4327    0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    0.2229   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.5973   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    2.4365   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    3.7196   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    4.2397   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    5.5231   -2.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    3.4037   -2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    2.1165   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -0.2335   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -1.4377    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -1.8598    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -3.1323    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -3.5752    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721   -4.0510    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -3.6633    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -4.5562    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -2.3829    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.2295    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -1.4750    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -1.4179   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482   -1.8276   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -3.3056    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    0.6288   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767    1.2995    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    1.2191    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    3.0895    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    1.6042   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    3.3052    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    2.1308   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    4.4108   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    5.8476   -3.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392    3.7990   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    1.5091   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -1.1642    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026   -3.9948    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -5.0569    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -5.4956    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 14  5  1  0
 23 17  1  0
 32 25  1  0
  5 33  1  1
  7 34  1  1
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  6
 11 39  1  0
 12 40  1  1
 13 41  1  0
 14 42  1  6
 15 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8665.9708666.103   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8668.6358667.651   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8671.3048661.898   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8672.6378662.670   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8665.9708664.979   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8665.9668661.894   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8668.6358660.353   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8672.6378673.055   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8663.3098666.103   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8660.6418670.744   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8663.3098670.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.9758669.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8661.9758668.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.3098667.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8671.3058672.284   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.9718673.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8668.6378672.284   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8668.6378670.744   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8669.9718669.974   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8671.3058670.744   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8665.9728670.737   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8664.6388669.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8664.6388668.426   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8665.9728667.657   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8667.3058668.426   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8667.3058669.967   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8668.6368664.977   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8667.3028664.207   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8667.3028662.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8668.6368661.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8669.9708662.667   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8669.9708664.207   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25   27                                                       
CONECT    3    4   31                                                       
CONECT    4    3                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   15                                                            
CONECT    9   14                                                            
CONECT   10   12                                                            
CONECT   11   12   22                                                       
CONECT   12   11   13   10                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   23                                                  
CONECT   15   16   20    8                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   22   26                                                       
CONECT   22   23   21   11                                                  
CONECT   23   22   24   14                                                  
CONECT   24   23   25    1                                                  
CONECT   25   24   26    2                                                  
CONECT   26   21   25   18                                                  
CONECT   27   28   32    2                                                  
CONECT   28   27   29    5                                                  
CONECT   29   28   30    6                                                  
CONECT   30   29   31    7                                                  
CONECT   31   30   32    3                                                  
CONECT   32   27   31                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0037429
HETATM    1  O1  UNL     1       0.009  -2.762   0.351  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.961  -1.945   0.200  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.727  -0.632  -0.250  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.599  -0.295  -0.504  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.441   0.103   0.621  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.243  -0.978   0.830  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.548  -0.971   0.587  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.864  -1.820  -0.621  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.470  -3.144  -0.447  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.202   0.361   0.410  1.00  0.00           C  
HETATM   11  O5  UNL     1      -5.493   0.407   0.910  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.406   1.459   1.084  1.00  0.00           C  
HETATM   13  O6  UNL     1      -4.056   2.659   0.826  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.036   1.422   0.379  1.00  0.00           C  
HETATM   15  O7  UNL     1      -1.232   2.433   0.940  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.761   0.223  -0.408  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.668   1.597  -0.874  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.743   2.437  -0.651  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.722   3.720  -1.137  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.659   4.240  -1.858  1.00  0.00           C  
HETATM   21  O8  UNL     1       1.678   5.523  -2.323  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.592   3.404  -2.079  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.622   2.117  -1.587  1.00  0.00           C  
HETATM   24  O9  UNL     1       2.975  -0.233  -0.114  1.00  0.00           O  
HETATM   25  C16 UNL     1       3.235  -1.438   0.306  1.00  0.00           C  
HETATM   26  C17 UNL     1       4.528  -1.860   0.597  1.00  0.00           C  
HETATM   27  C18 UNL     1       4.797  -3.132   1.040  1.00  0.00           C  
HETATM   28  O10 UNL     1       6.077  -3.575   1.336  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.772  -4.051   1.214  1.00  0.00           C  
HETATM   30  C20 UNL     1       2.482  -3.663   0.935  1.00  0.00           C  
HETATM   31  O11 UNL     1       1.441  -4.556   1.097  1.00  0.00           O  
HETATM   32  C21 UNL     1       2.230  -2.383   0.491  1.00  0.00           C  
HETATM   33  H1  UNL     1      -0.713   0.230   1.498  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.091  -1.475   1.443  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.273  -1.418  -1.483  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.948  -1.828  -0.880  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.346  -3.306   0.530  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.253   0.629  -0.663  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.877   1.299   0.688  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.272   1.219   2.137  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.577   3.089   0.047  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.257   1.604  -0.699  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.676   3.305   0.770  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.625   2.131  -0.100  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.560   4.411  -0.979  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.018   5.848  -3.197  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.239   3.799  -2.642  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.219   1.509  -1.813  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.353  -1.164   0.472  1.00  0.00           H  
HETATM   50  H18 UNL     1       6.603  -3.995   0.597  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.970  -5.057   1.562  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.523  -5.496   1.411  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   33
CONECT    6    7
CONECT    7    8   10   34
CONECT    8    9   35   36
CONECT    9   37
CONECT   10   11   12   38
CONECT   11   39
CONECT   12   13   14   40
CONECT   13   41
CONECT   14   15   42
CONECT   15   43
CONECT   16   17   24
CONECT   17   18   18   23
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   22
CONECT   21   46
CONECT   22   23   23   47
CONECT   23   48
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27   49
CONECT   27   28   29   29
CONECT   28   50
CONECT   29   30   51
CONECT   30   31   32   32
CONECT   31   52
END

HMDB0037429
     RDKit          3D
Astragalin
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.0090   -2.7625    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -1.9452    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -0.6318   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -0.2949   -0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    0.1030    0.6212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2427   -0.9778    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -0.9715    0.5865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8642   -1.8197   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -3.1444   -0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.3615    0.4101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4925    0.4071    0.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    1.4587    1.0836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0562    2.6592    0.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    1.4224    0.3786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2316    2.4327    0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    0.2229   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.5973   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    2.4365   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    3.7196   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    4.2397   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    5.5231   -2.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    3.4037   -2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    2.1165   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -0.2335   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -1.4377    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -1.8598    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -3.1323    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -3.5752    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721   -4.0510    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -3.6633    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -4.5562    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -2.3829    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.2295    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -1.4750    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -1.4179   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482   -1.8276   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -3.3056    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    0.6288   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767    1.2995    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    1.2191    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    3.0895    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    1.6042   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    3.3052    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    2.1308   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    4.4108   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    5.8476   -3.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392    3.7990   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    1.5091   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -1.1642    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026   -3.9948    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -5.0569    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -5.4956    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 14  5  1  0
 23 17  1  0
 32 25  1  0
  5 33  1  1
  7 34  1  1
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  6
 11 39  1  0
 12 40  1  1
 13 41  1  0
 14 42  1  6
 15 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END

Synonyms

Value	Source
3,4',5,7-Tetrahydroxyflavone-3-glucoside	ChEBI
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside	ChEBI
Astragaline	ChEBI
Kaempferol 3-O-glucoside	ChEBI
Kaempferol-3-O-beta-glucopyranoside	ChEBI
Kaempferol 3-O-beta-D-glucoside	Kegg
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl b-D-glucopyranoside	Generator
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl β-D-glucopyranoside	Generator
Kaempferol-3-O-b-glucopyranoside	Generator
Kaempferol-3-O-β-glucopyranoside	Generator
Kaempferol 3-O-b-D-glucoside	Generator
Kaempferol 3-O-β-D-glucoside	Generator
Kaempferol 3-O-beta-D-glucopyranoside	MeSH
Astragalin	ChEBI
3,4',5,7-Tetrahydroxyflavone	HMDB
3-O-b-D-Glucopyranoside	HMDB
3-O-b-D-Glucopyranosyloxy-4',5,7-trihydroxyflavone	HMDB
Asragalin	HMDB
Kaempferol 3-glucoside	HMDB
Kaempferol-3-beta-glucopyranoside	HMDB
Kaempferol-3-beta-monoglucoside	HMDB
Kaempferol-3-D-glucoside	HMDB
Kaempferol-3-glucoside	HMDB
Kaempferol-3-O-glucoside	HMDB
3-Glucosylkaempferol	PhytoBank
4',5,7-Trihydroxyflavone 3-beta-D-glucopyranoside	PhytoBank
4',5,7-Trihydroxyflavone 3-β-D-glucopyranoside	PhytoBank
4’,5,7-Trihydroxyflavone 3-β-D-glucopyranoside	PhytoBank
Kaemferol 3-O-glucopyranoside	PhytoBank
Kaempferol 3-O-glucopyranoside	PhytoBank
Kaempferol 3-O-β-D-glucopyranoside	PhytoBank
Kaempferol 3-O-beta-glucoside	PhytoBank
Kaempferol 3-O-β-glucoside	PhytoBank
Kaempferol 3-beta-D-glucopyranoside	PhytoBank
Kaempferol 3-β-D-glucopyranoside	PhytoBank
Kaempferol 3-beta-D-glucoside	PhytoBank
Kaempferol 3-β-D-glucoside	PhytoBank
Kaempherol 3-O-beta-D-glucopyranoside	PhytoBank
Kaempherol 3-O-β-D-glucopyranoside	PhytoBank

Molecular Formula

C₂₁H₂₀O₁₁

Average Mass

448.3769

Monoisotopic Mass

448.100561482

IUPAC Name

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

Traditional Name

astragalin

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1

InChI Key

JPUKWEQWGBDDQB-QSOFNFLRSA-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monosaccharide derivative (CHEBI:30200 )
trihydroxyflavone (CHEBI:30200 )
kaempferol O-glucoside (CHEBI:30200 )
flavonols (C12249 )
Flavones and Flavonols (C12249 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.58 g/L	ALOGPS
logP	0.52	ALOGPS
logP	0.16	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.29 m³·mol⁻¹	ChemAxon
Polarizability	42.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f8i-8914600000-70416132b3766fd636fb	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0f72-4730019000-7036585c066b67f1f0ce	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0iki-0930000000-20176d350f94ae4a84ed	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-0002-0020900000-182256be3fac5a878f1b	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-001i-0090100000-7bd32a5c1969c5a248ac	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-0560-0090000000-1c2e7f81b693e6297183	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 50V, Negative	splash10-0a6r-0090000000-364026dfdcefd0d2e3a9	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0002-0000900030-4139a6b8a2e916a0ea74	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0002-0000900000-b3cdd88343725a79c5e0	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0002-0000900010-9834ce03ded5a1fe8c48	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-0002-0020900000-182256be3fac5a878f1b	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-001i-0090100000-7bd32a5c1969c5a248ac	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-0560-0090000000-1c2e7f81b693e6297183	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 50V, Negative	splash10-0a6r-0090000000-364026dfdcefd0d2e3a9	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0002-0000900030-4139a6b8a2e916a0ea74	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-052b-0090400000-98b6bb6a62f4d8812fde	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0002-0020900010-4e6aa6edffb0c4b2f832	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0a59-0090000000-94e191a13790b3b49952	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0002-0000900000-1c8fa629cb5881a42933	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-055b-0090200000-269c7f2460a6f35009c8	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0a7i-0090000000-d43f3a3dfafef985b9ef	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000j-0190800000-d3b297eb0fe481caa10a	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0190000000-1e520254d0769f8f845e	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05n0-3590000000-7f6360b543570fc55716	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000b-1151900000-879fdf0c200d1a8caf5b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1190200000-8b8be60a1a225937d8d8	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-3590000000-22efe60043282fcdf379	2016-08-03	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0037429

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Astragalin

METLIN ID

Not Available

PubChem Compound

5282102

PDB ID

Not Available

ChEBI ID

30200

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Astragalin (MMDBc0052884)

MOL for #<Metabolite:0x00007fecda7c30c0>

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3D SDF for #<Metabolite:0x00007fecda7c30c0>

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PDB for #<Metabolite:0x00007fecda7c30c0>

3D PDB for #<Metabolite:0x00007fecda7c30c0>

SMILES for #<Metabolite:0x00007fecda7c30c0>

INCHI for #<Metabolite:0x00007fecda7c30c0>

Structure for #<Metabolite:0x00007fecda7c30c0>

3D Structure for #<Metabolite:0x00007fecda7c30c0>