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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 05:04:19 UTC

Update Date

2021-09-22 05:04:19 UTC

HMDB ID

HMDB0301682

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside

Description

Luteolin 7-o-(2-apiosyl-6-malonyl)-glucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Luteolin 7-o-(2-apiosyl-6-malonyl)-glucoside is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Luteolin 7-o-(2-apiosyl-6-malonyl)-glucoside can be found in a number of food items such as italian sweet red pepper, pepper (c. annuum), wild celery, and celery leaves, which makes luteolin 7-o-(2-apiosyl-6-malonyl)-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241223282D          

 47 51  0  0  0  0            999 V2000
   -3.6241   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 46  2  0  0  0  0
 45 47  2  0  0  0  0
M  END

HMDB0301682
     RDKit          3D
Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -4.3155    6.5863    3.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    6.3798    3.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945    7.4727    3.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917    5.0131    3.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 77  1  0
M  END


  Mrv0541 02241223282D          

 47 51  0  0  0  0            999 V2000
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   -6.4819   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -1.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1964   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4819   -2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7675   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7675   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0530   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6254   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0367   -3.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -4.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -4.8406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7474   -4.1487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2665   -3.5076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9235   -4.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010   -5.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487   -5.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4833   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7688   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0543   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3399   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7688   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3399   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  8 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 17  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 32  1  0  0  0  0
 37 28  1  1  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  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  6  0  0  0
 35 39  1  6  0  0  0
 35 40  1  1  0  0  0
 40 41  1  0  0  0  0
 45 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  2  0  0  0  0
 45 47  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301682

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)47-25-24(39)23(38)19(8-42-21(37)7-20(35)36)46-27(25)44-12-4-15(33)22-16(34)6-17(45-18(22)5-12)11-1-2-13(31)14(32)3-11/h1-6,19,23-28,30-33,38-41H,7-10H2,(H,35,36)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1

> <INCHI_KEY>
LPOQROCPKZWCGK-CQRLEKJLSA-N

> <FORMULA>
C29H30O18

> <MOLECULAR_WEIGHT>
666.5377

> <EXACT_MASS>
666.143214156

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
62.81187698114895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.8080894850000007

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.297305286256526

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3730436308878753

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649399879267789

> <JCHEM_POLAR_SURFACE_AREA>
288.6599999999999

> <JCHEM_REFRACTIVITY>
149.20500000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301682
     RDKit          3D
Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -4.3155    6.5863    3.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    6.3798    3.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945    7.4727    3.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917    5.0131    3.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    4.0549    3.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147    3.7864    4.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    3.4516    2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    2.5493    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.9504    0.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9124    1.0723    1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.7406   -0.1556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1286    0.1290    0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    0.6909   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    2.0172   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    2.5724   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    3.9113   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    1.7991   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    2.2891   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    3.4854   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    1.4600    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272    0.1507    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -0.7775    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2413   -0.4458    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2607   -1.3413    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594   -2.6473    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9317   -3.5707    1.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109   -3.0334    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -4.3693    1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -2.1299    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -0.2775    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    0.4563    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -0.0705    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -0.1195   -0.8472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9230   -0.8538   -1.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -2.2127   -1.6929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8296   -2.9039   -1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -4.0883   -2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -4.3574   -2.4687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9500   -4.9516   -1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -5.2208   -3.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -6.4719   -3.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -2.9320   -2.6045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2798   -2.9437   -2.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    0.7971   -1.1672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5158    0.1899   -1.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896    1.1997    0.2133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2590    1.9024    0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    7.7498    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7239    4.9552    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7413    4.7350    4.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    1.8098    2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    3.1789    2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    2.7521    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.7133   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    2.6991   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    4.5550   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717    1.8780   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    0.5943    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2799   -0.9918    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172   -3.3496    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265   -4.7298    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -2.4309    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.1224    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -0.8458   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -2.3525   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -4.9097   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -3.9479   -3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -4.2797   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -4.7863   -4.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104   -5.3787   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.5131   -2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -2.6274   -3.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -2.6972   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    1.7440   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.3893   -2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104    0.2178    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439    1.6020    0.8862 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
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 21 30  1  0
 30 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 38 42  1  0
 42 43  1  0
 33 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46  9  1  0
 32 13  1  0
 42 35  1  0
 31 17  1  0
 29 22  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  6
 11 54  1  6
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 16 56  1  0
 20 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 28 61  1  0
 29 62  1  0
 32 63  1  0
 33 64  1  1
 35 65  1  1
 37 66  1  0
 37 67  1  0
 39 68  1  0
 40 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  6
 43 73  1  0
 44 74  1  6
 45 75  1  0
 46 76  1  1
 47 77  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      -6.765  -1.980   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.099  -2.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.099  -4.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.765  -5.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.431  -4.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.431  -2.750   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.098  -1.980   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.098  -5.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.764  -4.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.764  -2.750   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.430  -1.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.097   0.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.430  -0.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.097  -2.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.237  -1.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.237  -0.440   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.432  -1.980   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.765  -6.600   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.098  -6.600   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.571   0.330   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.571  -2.750   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -12.100  -1.980   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -13.433  -2.750   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.433  -4.290   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.100  -5.060   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.766  -4.290   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.766  -2.750   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.432  -5.060   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -14.767  -1.980   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -14.767  -5.060   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -12.100  -6.600   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -16.101  -2.750   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -11.269  -7.099   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -11.188  -8.637   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.701  -9.036   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.862  -7.744   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.831  -6.548   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.324  -7.664   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.149 -10.473   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.731 -10.180   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.255 -11.645   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -21.435  -2.750   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -20.102  -1.980   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -18.768  -2.750   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.434  -1.980   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -20.102  -0.440   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -17.434  -0.440   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   12   15   20                                                  
CONECT   17    2   27                                                       
CONECT   18    4                                                            
CONECT   19    8                                                            
CONECT   20   16                                                            
CONECT   21   15                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   17   22   26                                                  
CONECT   28   26   37                                                       
CONECT   29   23   32                                                       
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   29   45                                                       
CONECT   33   34   37                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   39   40                                             
CONECT   36   35   37   38                                                  
CONECT   37   28   36   33                                                  
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   35   41                                                       
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   32   44   47                                                  
CONECT   46   43                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0301682
HETATM    1  O1  UNL     1      -4.315   6.586   3.518  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.561   6.380   3.436  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.395   7.473   3.492  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.092   5.013   3.283  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.960   4.055   3.256  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.415   3.786   4.356  1.00  0.00           O  
HETATM    7  O4  UNL     1      -4.488   3.452   2.082  1.00  0.00           O  
HETATM    8  C4  UNL     1      -3.405   2.549   2.212  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.981   1.950   0.902  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.912   1.072   1.099  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.350   0.741  -0.156  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.129   0.129   0.080  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.131   0.691  -0.007  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.328   2.017  -0.324  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.594   2.572  -0.404  1.00  0.00           C  
HETATM   16  O7  UNL     1       2.765   3.911  -0.730  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.710   1.799  -0.164  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.994   2.289  -0.228  1.00  0.00           C  
HETATM   19  O8  UNL     1       5.201   3.485  -0.512  1.00  0.00           O  
HETATM   20  C12 UNL     1       6.097   1.460   0.026  1.00  0.00           C  
HETATM   21  C13 UNL     1       5.827   0.151   0.336  1.00  0.00           C  
HETATM   22  C14 UNL     1       6.913  -0.778   0.611  1.00  0.00           C  
HETATM   23  C15 UNL     1       8.241  -0.446   0.610  1.00  0.00           C  
HETATM   24  C16 UNL     1       9.261  -1.341   0.867  1.00  0.00           C  
HETATM   25  C17 UNL     1       8.959  -2.647   1.143  1.00  0.00           C  
HETATM   26  O9  UNL     1       9.932  -3.571   1.401  1.00  0.00           O  
HETATM   27  C18 UNL     1       7.611  -3.033   1.155  1.00  0.00           C  
HETATM   28  O10 UNL     1       7.364  -4.369   1.442  1.00  0.00           O  
HETATM   29  C19 UNL     1       6.615  -2.130   0.897  1.00  0.00           C  
HETATM   30  O11 UNL     1       4.600  -0.278   0.387  1.00  0.00           O  
HETATM   31  C20 UNL     1       3.545   0.456   0.159  1.00  0.00           C  
HETATM   32  C21 UNL     1       2.273  -0.071   0.231  1.00  0.00           C  
HETATM   33  C22 UNL     1      -2.379  -0.119  -0.847  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.923  -0.854  -1.904  1.00  0.00           O  
HETATM   35  C23 UNL     1      -2.003  -2.213  -1.693  1.00  0.00           C  
HETATM   36  O13 UNL     1      -0.830  -2.904  -1.724  1.00  0.00           O  
HETATM   37  C24 UNL     1      -0.972  -4.088  -2.396  1.00  0.00           C  
HETATM   38  C25 UNL     1      -2.442  -4.357  -2.469  1.00  0.00           C  
HETATM   39  O14 UNL     1      -2.950  -4.952  -1.336  1.00  0.00           O  
HETATM   40  C26 UNL     1      -2.813  -5.221  -3.648  1.00  0.00           C  
HETATM   41  O15 UNL     1      -2.225  -6.472  -3.414  1.00  0.00           O  
HETATM   42  C27 UNL     1      -2.979  -2.932  -2.604  1.00  0.00           C  
HETATM   43  O16 UNL     1      -4.280  -2.944  -2.089  1.00  0.00           O  
HETATM   44  C28 UNL     1      -3.543   0.797  -1.167  1.00  0.00           C  
HETATM   45  O17 UNL     1      -4.516   0.190  -1.934  1.00  0.00           O  
HETATM   46  C29 UNL     1      -4.090   1.200   0.213  1.00  0.00           C  
HETATM   47  O18 UNL     1      -5.259   1.902   0.118  1.00  0.00           O  
HETATM   48  H1  UNL     1      -6.969   7.750   2.711  1.00  0.00           H  
HETATM   49  H2  UNL     1      -6.724   4.955   2.388  1.00  0.00           H  
HETATM   50  H3  UNL     1      -6.741   4.735   4.160  1.00  0.00           H  
HETATM   51  H4  UNL     1      -3.598   1.810   2.991  1.00  0.00           H  
HETATM   52  H5  UNL     1      -2.538   3.179   2.546  1.00  0.00           H  
HETATM   53  H6  UNL     1      -2.657   2.752   0.188  1.00  0.00           H  
HETATM   54  H7  UNL     1      -1.242   1.713  -0.666  1.00  0.00           H  
HETATM   55  H8  UNL     1       0.506   2.699  -0.533  1.00  0.00           H  
HETATM   56  H9  UNL     1       2.027   4.555  -0.915  1.00  0.00           H  
HETATM   57  H10 UNL     1       7.072   1.878  -0.035  1.00  0.00           H  
HETATM   58  H11 UNL     1       8.526   0.594   0.392  1.00  0.00           H  
HETATM   59  H12 UNL     1      10.280  -0.992   0.848  1.00  0.00           H  
HETATM   60  H13 UNL     1      10.917  -3.350   1.400  1.00  0.00           H  
HETATM   61  H14 UNL     1       6.427  -4.730   1.469  1.00  0.00           H  
HETATM   62  H15 UNL     1       5.581  -2.431   0.903  1.00  0.00           H  
HETATM   63  H16 UNL     1       2.177  -1.122   0.484  1.00  0.00           H  
HETATM   64  H17 UNL     1      -2.727  -0.846  -0.052  1.00  0.00           H  
HETATM   65  H18 UNL     1      -2.433  -2.352  -0.657  1.00  0.00           H  
HETATM   66  H19 UNL     1      -0.374  -4.910  -1.933  1.00  0.00           H  
HETATM   67  H20 UNL     1      -0.604  -3.948  -3.453  1.00  0.00           H  
HETATM   68  H21 UNL     1      -3.020  -4.280  -0.624  1.00  0.00           H  
HETATM   69  H22 UNL     1      -2.573  -4.786  -4.620  1.00  0.00           H  
HETATM   70  H23 UNL     1      -3.910  -5.379  -3.572  1.00  0.00           H  
HETATM   71  H24 UNL     1      -1.723  -6.513  -2.570  1.00  0.00           H  
HETATM   72  H25 UNL     1      -2.929  -2.627  -3.648  1.00  0.00           H  
HETATM   73  H26 UNL     1      -4.921  -2.697  -2.825  1.00  0.00           H  
HETATM   74  H27 UNL     1      -3.156   1.744  -1.587  1.00  0.00           H  
HETATM   75  H28 UNL     1      -4.376   0.389  -2.892  1.00  0.00           H  
HETATM   76  H29 UNL     1      -4.210   0.218   0.753  1.00  0.00           H  
HETATM   77  H30 UNL     1      -5.844   1.602   0.886  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   48
CONECT    4    5   49   50
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   51   52
CONECT    9   10   46   53
CONECT   10   11
CONECT   11   12   33   54
CONECT   12   13
CONECT   13   14   14   32
CONECT   14   15   55
CONECT   15   16   17   17
CONECT   16   56
CONECT   17   18   31
CONECT   18   19   19   20
CONECT   20   21   21   57
CONECT   21   22   30
CONECT   22   23   23   29
CONECT   23   24   58
CONECT   24   25   25   59
CONECT   25   26   27
CONECT   26   60
CONECT   27   28   29   29
CONECT   28   61
CONECT   29   62
CONECT   30   31
CONECT   31   32   32
CONECT   32   63
CONECT   33   34   44   64
CONECT   34   35
CONECT   35   36   42   65
CONECT   36   37
CONECT   37   38   66   67
CONECT   38   39   40   42
CONECT   39   68
CONECT   40   41   69   70
CONECT   41   71
CONECT   42   43   72
CONECT   43   73
CONECT   44   45   46   74
CONECT   45   75
CONECT   46   47   76
CONECT   47   77
END

HMDB0301682
     RDKit          3D
Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -4.3155    6.5863    3.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    6.3798    3.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945    7.4727    3.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917    5.0131    3.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    4.0549    3.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147    3.7864    4.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    3.4516    2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    2.5493    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.9504    0.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9124    1.0723    1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.7406   -0.1556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1286    0.1290    0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    0.6909   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    2.0172   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    2.5724   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    3.9113   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    1.7991   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    2.2891   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    3.4854   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    1.4600    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272    0.1507    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -0.7775    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2413   -0.4458    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2607   -1.3413    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594   -2.6473    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9317   -3.5707    1.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109   -3.0334    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -4.3693    1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -2.1299    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -0.2775    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    0.4563    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -0.0705    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -0.1195   -0.8472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9230   -0.8538   -1.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -2.2127   -1.6929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8296   -2.9039   -1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -4.0883   -2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -4.3574   -2.4687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9500   -4.9516   -1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -5.2208   -3.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -6.4719   -3.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -2.9320   -2.6045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2798   -2.9437   -2.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    0.7971   -1.1672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5158    0.1899   -1.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896    1.1997    0.2133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2590    1.9024    0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    7.7498    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7239    4.9552    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7413    4.7350    4.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    1.8098    2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    3.1789    2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    2.7521    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.7133   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    2.6991   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    4.5550   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717    1.8780   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    0.5943    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2799   -0.9918    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172   -3.3496    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265   -4.7298    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -2.4309    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.1224    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -0.8458   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -2.3525   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -4.9097   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -3.9479   -3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -4.2797   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -4.7863   -4.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104   -5.3787   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -6.5131   -2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -2.6274   -3.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -2.6972   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    1.7440   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.3893   -2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104    0.2178    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439    1.6020    0.8862 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
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  3 48  1  0
  4 49  1  0
  4 50  1  0
  8 51  1  0
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  9 53  1  6
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 44 74  1  6
 45 75  1  0
 46 76  1  1
 47 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₀O₁₈

Average Molecular Weight

666.5377

Monoisotopic Molecular Weight

666.143214156

IUPAC Name

3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

Traditional Name

3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O

InChI Identifier

InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)47-25-24(39)23(38)19(8-42-21(37)7-20(35)36)46-27(25)44-12-4-15(33)22-16(34)6-17(45-18(22)5-12)11-1-2-13(31)14(32)3-11/h1-6,19,23-28,30-33,38-41H,7-10H2,(H,35,36)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1

InChI Key

LPOQROCPKZWCGK-CQRLEKJLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glucuronides

Alternative Parents

Substituents

Flavonoid-3-o-glucuronide
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Hydroxy acid
Benzenoid
Vinylogous acid
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Celery leaves (FooDB: FOOD00249)

Spice

Wild celery (FooDB: FOOD00015)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)

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	0.51	ALOGPS
logP	-0.81	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	288.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	149.2 m³·mol⁻¹	ChemAxon
Polarizability	62.81 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]+	237.64	32859911
AllCCS	[M+H-H2O]+	236.772	32859911
AllCCS	[M+Na]+	238.615	32859911
AllCCS	[M+NH4]+	238.403	32859911
AllCCS	[M-H]-	236.697	32859911
AllCCS	[M+Na-2H]-	239.394	32859911
AllCCS	[M+HCOO]-	242.481	32859911
DeepCCS	[M+H]+	241.209	30932474
DeepCCS	[M-H]-	239.313	30932474
DeepCCS	[M-2H]-	273.335	30932474
DeepCCS	[M+Na]+	247.354	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside 10V, Positive-QTOF	splash10-00kr-2190286000-bd173d1c25814445a27d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside 20V, Positive-QTOF	splash10-000i-1090210000-4a0a7b59f68e3f4b3f2a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside 40V, Positive-QTOF	splash10-00kr-2290100000-17cce8b92c22b7e7c745	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside 10V, Negative-QTOF	splash10-0fsr-6941147000-d04b278a39449550131b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside 20V, Negative-QTOF	splash10-0fs9-4950131000-56ed04ebfae82b532476	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside 40V, Negative-QTOF	splash10-0kui-4970000000-d1838009b1c7d93a52fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside 10V, Positive-QTOF	splash10-014i-0000009000-6af0823c66e191b9c1f2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside 20V, Positive-QTOF	splash10-014i-0000009000-6af0823c66e191b9c1f2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside 40V, Positive-QTOF	splash10-00m0-0410097000-6c90c5322e8b0e064007	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside 10V, Negative-QTOF	splash10-014i-0000009000-fc197d7d0c061af7577d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside 20V, Negative-QTOF	splash10-014i-0000009000-d99b5843f5723c4b40d2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside 40V, Negative-QTOF	splash10-0059-0920254000-abb94aab25799704b8d1	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

FDB000144

KNApSAcK ID

Not Available

Chemspider ID

59696159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102130970

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 7-O-(2-apiosyl-6-malonyl)-glucoside (HMDB0301682)

MOL for HMDB0301682 (Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside)

3D MOL for HMDB0301682 (Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside)

3D SDF for HMDB0301682 (Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside)

3D-SDF for HMDB0301682 (Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside)

PDB for HMDB0301682 (Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside)

3D PDB for HMDB0301682 (Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside)

SMILES for HMDB0301682 (Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside)

INCHI for HMDB0301682 (Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside)

Structure for HMDB0301682 (Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside)

3D Structure for HMDB0301682 (Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra