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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:06:39 UTC

Update Date

2021-09-23 17:06:39 UTC

HMDB ID

HMDB0302350

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Luteolin 6-C-glucosyl-O-arabinoside

Description

6-[(2S,3R,4R,5S,6R)-6-({[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on 6-[(2S,3R,4R,5S,6R)-6-({[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one.

Structure

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


  Mrv0541 02241220372D          

 41 45  0  0  0  0            999 V2000
   -4.4319    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2898    0.5507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.6000    0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6610    2.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 17  1  0  0  0  0
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  3  4  1  0  0  0  0
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 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0302350
     RDKit          3D
Luteolin 6-C-glucosyl-O-arabinoside
 69 73  0  0  0  0  0  0  0  0999 V2000
    3.2302   -2.7750   -1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -1.7567   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -1.7169   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5199    0.3132    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2247   -0.6958   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6163   -0.7588   -0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4774   -1.6582   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1870   -2.6644   -1.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2109   -0.0894    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 69  1  0
M  END


  Mrv0541 02241220372D          

 41 45  0  0  0  0            999 V2000
   -4.4319    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7175    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2914   -0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6000    0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8362    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6610    2.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 17  1  0  0  0  0
 20  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 19  1  0  0  0  0
 26 20  1  1  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 23 28  1  6  0  0  0
 24 25  1  0  0  0  0
 24 29  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 30 37  1  0  0  0  0
 15 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302350

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-6-15-19(32)24(37)26(41-15)38-7-16-20(33)22(35)23(36)25(40-16)18-12(31)5-14-17(21(18)34)11(30)4-13(39-14)8-1-2-9(28)10(29)3-8/h1-5,15-16,19-20,22-29,31-37H,6-7H2/t15-,16-,19-,20-,22+,23-,24+,25+,26-/m1/s1

> <INCHI_KEY>
MFKFVFBXHPTHOJ-NBRHCPASSA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.4915

> <EXACT_MASS>
580.142820226

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.94525455599148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2S,3R,4R,5S,6R)-6-({[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-1.4946977966666672

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.489479653863373

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196606354315796

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491334973718104

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
134.46389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2S,3R,4R,5S,6R)-6-({[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302350
     RDKit          3D
Luteolin 6-C-glucosyl-O-arabinoside
 69 73  0  0  0  0  0  0  0  0999 V2000
    3.2302   -2.7750   -1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -1.7567   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -1.7169   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356   -0.6106   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968   -0.6615   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1508    0.3101    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    0.3132    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2247   -0.6958   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6163   -0.7588   -0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4774   -1.6582   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1870   -2.6644   -1.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -1.6556   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419    0.4323    0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    0.4625    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    1.5727    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741    1.6245    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    2.8144    1.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    0.5616    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    0.5426    0.3677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1800    1.5254   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    0.8576   -0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2578    1.3952   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    0.7899   -1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    0.7158   -0.9510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8447   -0.6600   -0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9186   -0.4455    0.1981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7118   -1.7158    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -2.7538    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7673    0.6024   -0.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0242    1.6302    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8443    1.1067   -1.5819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1297    0.3297   -2.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    0.8369    1.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7629   -0.3624    1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    0.9547    2.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5632    2.2661    2.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -0.0419    1.7003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4403   -1.2748    1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -0.5964   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.6560   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.6317   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098   -2.6200   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928    1.0905    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1273    1.0599    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2109   -0.0894    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804   -3.3808   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -2.4052   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    2.4406    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    3.6254    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -0.3621   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.1906   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    2.5304   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.3362   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961    1.2102    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053   -0.0778    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1941   -1.9578   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5107   -1.4906    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729   -2.3815    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7037    0.1977   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2976    2.2690    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628    2.1757   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9011   -0.2592   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    1.7095    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -0.3007    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.7377    3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    2.8560    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    0.0160    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -1.7758    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -2.5165   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 21 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 18 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 12  5  1  0
 41 14  1  0
 37 19  1  0
 31 24  1  0
  3 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  6
 21 51  1  6
 22 52  1  0
 22 53  1  0
 24 54  1  1
 26 55  1  1
 27 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  6
 30 60  1  0
 31 61  1  6
 32 62  1  0
 33 63  1  6
 34 64  1  0
 35 65  1  1
 36 66  1  0
 37 67  1  1
 38 68  1  0
 40 69  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.273   4.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.607   3.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.273   1.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.939   1.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.939   3.338   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.606   4.108   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.606   1.028   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.272   1.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.272   3.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.938   4.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.605   6.418   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.938   5.648   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.605   3.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.271   4.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.271   5.648   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.606  -0.512   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -10.940   4.108   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.273  -0.512   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.605   7.958   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.607   1.798   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -12.274   1.798   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -13.608   1.028   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.608  -0.512   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.274  -1.282   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.940  -0.512   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.940   1.028   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.607  -1.282   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -14.941  -1.282   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.274  -2.822   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -14.941   1.798   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.063   6.418   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -17.958   3.196   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -19.485   3.389   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -20.141   1.995   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.018   0.941   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.669   1.683   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -16.275   1.028   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -19.211  -0.587   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -21.653   1.706   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -20.228   4.738   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -21.767   4.770   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   20   17                                                  
CONECT    3   20    4   18                                                  
CONECT    4    3    7    5                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15   19                                                  
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   31                                                  
CONECT   16    7                                                            
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19   11                                                            
CONECT   20    2    3   26                                                  
CONECT   21   26   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   20   21   25                                                  
CONECT   27   25                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   22   37                                                       
CONECT   31   15                                                            
CONECT   32   33   36                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   32   35   37                                                  
CONECT   37   30   36                                                       
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0302350
HETATM    1  O1  UNL     1       3.230  -2.775  -1.021  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.824  -1.757  -0.657  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.230  -1.717  -0.673  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.936  -0.611  -0.274  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.397  -0.661  -0.305  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.151   0.310   0.354  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.520   0.313   0.384  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.225  -0.696  -0.268  1.00  0.00           C  
HETATM    9  O2  UNL     1      11.616  -0.759  -0.279  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.477  -1.658  -0.922  1.00  0.00           C  
HETATM   11  O3  UNL     1      10.187  -2.664  -1.577  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.094  -1.656  -0.950  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.242   0.432   0.128  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.922   0.462   0.165  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.242   1.573   0.594  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.874   1.624   0.664  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.263   2.814   1.123  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.079   0.562   0.309  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.366   0.543   0.368  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.180   1.525  -0.122  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.465   0.858  -0.254  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.258   1.395  -1.393  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.427   0.790  -1.720  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.481   0.716  -0.951  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.845  -0.660  -0.686  1.00  0.00           O  
HETATM   26  C18 UNL     1      -6.919  -0.446   0.198  1.00  0.00           C  
HETATM   27  C19 UNL     1      -7.712  -1.716   0.360  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.907  -2.754   0.839  1.00  0.00           O  
HETATM   29  C20 UNL     1      -7.767   0.602  -0.442  1.00  0.00           C  
HETATM   30  O10 UNL     1      -8.024   1.630   0.443  1.00  0.00           O  
HETATM   31  C21 UNL     1      -6.844   1.107  -1.582  1.00  0.00           C  
HETATM   32  O11 UNL     1      -7.130   0.330  -2.694  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.114   0.837   1.087  1.00  0.00           C  
HETATM   34  O12 UNL     1      -3.763  -0.362   1.395  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.961   0.955   2.140  1.00  0.00           C  
HETATM   36  O13 UNL     1      -1.563   2.266   2.057  1.00  0.00           O  
HETATM   37  C24 UNL     1      -0.869  -0.042   1.700  1.00  0.00           C  
HETATM   38  O14 UNL     1      -1.440  -1.275   1.613  1.00  0.00           O  
HETATM   39  C25 UNL     1       1.784  -0.596  -0.155  1.00  0.00           C  
HETATM   40  O15 UNL     1       1.017  -1.656  -0.534  1.00  0.00           O  
HETATM   41  C26 UNL     1       3.148  -0.632  -0.222  1.00  0.00           C  
HETATM   42  H1  UNL     1       5.710  -2.620  -1.021  1.00  0.00           H  
HETATM   43  H2  UNL     1       7.593   1.090   0.862  1.00  0.00           H  
HETATM   44  H3  UNL     1      10.127   1.060   0.890  1.00  0.00           H  
HETATM   45  H4  UNL     1      12.211  -0.089   0.181  1.00  0.00           H  
HETATM   46  H5  UNL     1       9.680  -3.381  -2.055  1.00  0.00           H  
HETATM   47  H6  UNL     1       7.536  -2.405  -1.470  1.00  0.00           H  
HETATM   48  H7  UNL     1       3.797   2.441   0.902  1.00  0.00           H  
HETATM   49  H8  UNL     1       1.844   3.625   1.398  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.645  -0.362  -0.358  1.00  0.00           H  
HETATM   51  H10 UNL     1      -2.215  -0.191  -0.517  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.397   2.530  -1.281  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.576   1.336  -2.304  1.00  0.00           H  
HETATM   54  H13 UNL     1      -5.496   1.210   0.033  1.00  0.00           H  
HETATM   55  H14 UNL     1      -6.505  -0.078   1.166  1.00  0.00           H  
HETATM   56  H15 UNL     1      -8.194  -1.958  -0.594  1.00  0.00           H  
HETATM   57  H16 UNL     1      -8.511  -1.491   1.131  1.00  0.00           H  
HETATM   58  H17 UNL     1      -5.973  -2.381   0.895  1.00  0.00           H  
HETATM   59  H18 UNL     1      -8.704   0.198  -0.883  1.00  0.00           H  
HETATM   60  H19 UNL     1      -7.298   2.269   0.531  1.00  0.00           H  
HETATM   61  H20 UNL     1      -6.963   2.176  -1.692  1.00  0.00           H  
HETATM   62  H21 UNL     1      -7.901  -0.259  -2.530  1.00  0.00           H  
HETATM   63  H22 UNL     1      -3.747   1.709   1.332  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.278  -0.301   2.252  1.00  0.00           H  
HETATM   65  H24 UNL     1      -2.358   0.738   3.129  1.00  0.00           H  
HETATM   66  H25 UNL     1      -2.148   2.856   1.510  1.00  0.00           H  
HETATM   67  H26 UNL     1      -0.074   0.016   2.466  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.118  -1.776   0.852  1.00  0.00           H  
HETATM   69  H28 UNL     1       1.179  -2.516  -0.885  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   41
CONECT    3    4    4   42
CONECT    4    5   13
CONECT    5    6    6   12
CONECT    6    7   43
CONECT    7    8    8   44
CONECT    8    9   10
CONECT    9   45
CONECT   10   11   12   12
CONECT   11   46
CONECT   12   47
CONECT   13   14
CONECT   14   15   15   41
CONECT   15   16   48
CONECT   16   17   18   18
CONECT   17   49
CONECT   18   19   39
CONECT   19   20   37   50
CONECT   20   21
CONECT   21   22   33   51
CONECT   22   23   52   53
CONECT   23   24
CONECT   24   25   31   54
CONECT   25   26
CONECT   26   27   29   55
CONECT   27   28   56   57
CONECT   28   58
CONECT   29   30   31   59
CONECT   30   60
CONECT   31   32   61
CONECT   32   62
CONECT   33   34   35   63
CONECT   34   64
CONECT   35   36   37   65
CONECT   36   66
CONECT   37   38   67
CONECT   38   68
CONECT   39   40   41   41
CONECT   40   69
END

HMDB0302350
     RDKit          3D
Luteolin 6-C-glucosyl-O-arabinoside
 69 73  0  0  0  0  0  0  0  0999 V2000
    3.2302   -2.7750   -1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -1.7567   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -1.7169   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356   -0.6106   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968   -0.6615   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1508    0.3101    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    0.3132    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2247   -0.6958   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6163   -0.7588   -0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4774   -1.6582   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1870   -2.6644   -1.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -1.6556   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419    0.4323    0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    0.4625    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    1.5727    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741    1.6245    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    2.8144    1.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    0.5616    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    0.5426    0.3677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1800    1.5254   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    0.8576   -0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2578    1.3952   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    0.7899   -1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    0.7158   -0.9510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8447   -0.6600   -0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9186   -0.4455    0.1981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7118   -1.7158    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -2.7538    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7673    0.6024   -0.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0242    1.6302    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8443    1.1067   -1.5819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1297    0.3297   -2.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    0.8369    1.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7629   -0.3624    1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    0.9547    2.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5632    2.2661    2.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -0.0419    1.7003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4403   -1.2748    1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -0.5964   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.6560   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.6317   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098   -2.6200   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928    1.0905    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1273    1.0599    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2109   -0.0894    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804   -3.3808   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -2.4052   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    2.4406    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    3.6254    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -0.3621   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.1906   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    2.5304   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.3362   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961    1.2102    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053   -0.0778    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1941   -1.9578   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5107   -1.4906    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729   -2.3815    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7037    0.1977   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2976    2.2690    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628    2.1757   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9011   -0.2592   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    1.7095    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -0.3007    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.7377    3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    2.8560    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    0.0160    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -1.7758    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -2.5165   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 21 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 18 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 12  5  1  0
 41 14  1  0
 37 19  1  0
 31 24  1  0
  3 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  6
 21 51  1  6
 22 52  1  0
 22 53  1  0
 24 54  1  1
 26 55  1  1
 27 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  6
 30 60  1  0
 31 61  1  6
 32 62  1  0
 33 63  1  6
 34 64  1  0
 35 65  1  1
 36 66  1  0
 37 67  1  1
 38 68  1  0
 40 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₅

Average Molecular Weight

580.4915

Monoisotopic Molecular Weight

580.142820226

IUPAC Name

6-[(2S,3R,4R,5S,6R)-6-({[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

6-[(2S,3R,4R,5S,6R)-6-({[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C26H28O15/c27-6-15-19(32)24(37)26(41-15)38-7-16-20(33)22(35)23(36)25(40-16)18-12(31)5-14-17(21(18)34)11(30)4-13(39-14)8-1-2-9(28)10(29)3-8/h1-5,15-16,19-20,22-29,31-37H,6-7H2/t15-,16-,19-,20-,22+,23-,24+,25+,26-/m1/s1

InChI Key

MFKFVFBXHPTHOJ-NBRHCPASSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal

Oat (FooDB: FOOD00022)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.19	ALOGPS
logP	-1.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.46 m³·mol⁻¹	ChemAxon
Polarizability	55.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	230.649	32859911
AllCCS	[M+H-H2O]+	229.128	32859911
AllCCS	[M+Na]+	232.416	32859911
AllCCS	[M+NH4]+	232.026	32859911
AllCCS	[M-H]-	228.342	32859911
AllCCS	[M+Na-2H]-	230.675	32859911
AllCCS	[M+HCOO]-	233.383	32859911
DeepCCS	[M+H]+	218.873	30932474
DeepCCS	[M-H]-	216.978	30932474
DeepCCS	[M-2H]-	250.879	30932474
DeepCCS	[M+Na]+	224.806	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Luteolin 6-C-glucosyl-O-arabinoside,4TMS,isomer #135	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4792.9	Semi standard non polar	33892256
Luteolin 6-C-glucosyl-O-arabinoside,4TMS,isomer #135	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4688.9	Standard non polar	33892256
Luteolin 6-C-glucosyl-O-arabinoside,4TMS,isomer #135	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6434.8	Standard polar	33892256
Luteolin 6-C-glucosyl-O-arabinoside,4TMS,isomer #99	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4770.6	Semi standard non polar	33892256
Luteolin 6-C-glucosyl-O-arabinoside,4TMS,isomer #99	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4648.2	Standard non polar	33892256
Luteolin 6-C-glucosyl-O-arabinoside,4TMS,isomer #99	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6478.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 6-C-glucosyl-O-arabinoside 10V, Positive-QTOF	splash10-01q9-1100290000-60747e974dd297b76ae3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 6-C-glucosyl-O-arabinoside 20V, Positive-QTOF	splash10-001j-1410930000-757b21c7282f6625b362	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 6-C-glucosyl-O-arabinoside 40V, Positive-QTOF	splash10-08gj-6559120000-d13dec7bd9e0987c2ee9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 6-C-glucosyl-O-arabinoside 10V, Negative-QTOF	splash10-004j-2311290000-92dbb477eadba5bd64c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 6-C-glucosyl-O-arabinoside 20V, Negative-QTOF	splash10-001j-1921020000-bd89181f31c6a2e0522b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 6-C-glucosyl-O-arabinoside 40V, Negative-QTOF	splash10-0a5d-8942000000-6b7efba78f955308e766	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 6-C-glucosyl-O-arabinoside 10V, Positive-QTOF	splash10-001i-0000090000-854aa22c873fad975f77	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 6-C-glucosyl-O-arabinoside 20V, Positive-QTOF	splash10-001i-0000090000-854aa22c873fad975f77	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 6-C-glucosyl-O-arabinoside 40V, Positive-QTOF	splash10-0012-0400890000-3c09ccd10d9af92fd8bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 6-C-glucosyl-O-arabinoside 10V, Negative-QTOF	splash10-004i-0000090000-88ec610b39e4de113068	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 6-C-glucosyl-O-arabinoside 20V, Negative-QTOF	splash10-004i-0000090000-ce7ff9fb4e625601600c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 6-C-glucosyl-O-arabinoside 40V, Negative-QTOF	splash10-004i-0920750000-eae2035f3e7d2316821e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004233

KNApSAcK ID

Not Available

Chemspider ID

59696321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Luteolin 6-C-glucosyl-O-arabinoside (HMDB0302350)

MOL for HMDB0302350 (Luteolin 6-C-glucosyl-O-arabinoside)

3D MOL for HMDB0302350 (Luteolin 6-C-glucosyl-O-arabinoside)

3D SDF for HMDB0302350 (Luteolin 6-C-glucosyl-O-arabinoside)

3D-SDF for HMDB0302350 (Luteolin 6-C-glucosyl-O-arabinoside)

PDB for HMDB0302350 (Luteolin 6-C-glucosyl-O-arabinoside)

3D PDB for HMDB0302350 (Luteolin 6-C-glucosyl-O-arabinoside)

SMILES for HMDB0302350 (Luteolin 6-C-glucosyl-O-arabinoside)

INCHI for HMDB0302350 (Luteolin 6-C-glucosyl-O-arabinoside)

Structure for HMDB0302350 (Luteolin 6-C-glucosyl-O-arabinoside)

3D Structure for HMDB0302350 (Luteolin 6-C-glucosyl-O-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra