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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 05:04:48 UTC

Update Date

2021-09-22 05:04:48 UTC

HMDB ID

HMDB0301683

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apigenin 7-O-(6''-malonyl-apiosyl-glucoside)

Description

Apigenin 7-o-(6''-malonyl-apiosyl-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. Apigenin 7-o-(6''-malonyl-apiosyl-glucoside) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Apigenin 7-o-(6''-malonyl-apiosyl-glucoside) can be found in celery leaves and wild celery, which makes apigenin 7-o-(6''-malonyl-apiosyl-glucoside) a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241220592D          

 46 50  0  0  0  0            999 V2000
   -0.9814   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -1.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4044    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1193    0.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 44 46  2  0  0  0  0
M  END

HMDB0301683
     RDKit          3D
Apigenin 7-O-(6''-malonyl-apiosyl-glucoside)
 76 80  0  0  0  0  0  0  0  0999 V2000
  -10.2465    0.5793    2.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5349    0.6118    1.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 76  1  0
M  END

  Mrv0541 02241220592D          

 46 50  0  0  0  0            999 V2000
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   -4.5483   -1.0860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8338   -0.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8338    0.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1193   -1.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -1.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772   -1.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917    0.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1437    0.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8111   -0.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5562   -0.8880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7312   -0.8880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4763   -0.1034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2463   -1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0411   -1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5958    0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2089   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0667   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3523    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6378   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9233    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3523    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9233    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 18 19  1  0  0  0  0
 26 14  1  1  0  0  0
 21 22  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
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 36 31  1  1  0  0  0
 32 33  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
 32 36  1  0  0  0  0
 35 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  1  0  0  0
 39 40  1  0  0  0  0
 44 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301683

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)16-7-15(32)22-14(31)5-13(6-17(22)44-16)43-29-27(40)25(38)23(36)19(46-29)10-42-28-26(39)24(37)18(45-28)9-41-21(35)8-20(33)34/h1-7,18-19,23-31,36-40H,8-10H2,(H,33,34)/t18-,19-,23-,24-,25+,26-,27-,28-,29-/m1/s1

> <INCHI_KEY>
CWXBFJLEJGCTRB-PMUUMJNOSA-N

> <FORMULA>
C29H30O17

> <MOLECULAR_WEIGHT>
650.5383

> <EXACT_MASS>
650.148299534

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
61.589787757349235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-0.3685258069999997

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.305480323133164

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.482401969624728

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859943375833

> <JCHEM_POLAR_SURFACE_AREA>
268.42999999999995

> <JCHEM_REFRACTIVITY>
147.00470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301683
     RDKit          3D
Apigenin 7-O-(6''-malonyl-apiosyl-glucoside)
 76 80  0  0  0  0  0  0  0  0999 V2000
  -10.2465    0.5793    2.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2571    0.1854    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5349    0.6118    1.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1058   -0.7505    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6774   -1.0783    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3840   -1.8612   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6490   -0.5777    0.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217   -0.9522    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3275   -0.3204    1.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0276   -0.6927    1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    0.2646    1.6346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2732    0.6881    0.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    0.4263    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.8989   -0.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2984    0.6550    0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -0.1084   -0.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2929   -0.2424   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.1227   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.6964   -2.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    1.0306   -2.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265    1.5981   -4.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.7928   -2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112    1.1028   -2.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1439    1.6248   -3.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347    0.8302   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    0.2598   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -0.0476    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    0.2116   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7331   -0.0947    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5713   -0.6646    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6606   -0.9695    2.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2842   -0.9294    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -0.6190    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885   -0.0150   -0.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.2127   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.1089   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -1.4499   -0.8266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9112   -2.4091   -1.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -1.2144   -1.4666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0398   -2.0571   -0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    0.2276   -1.3941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1673    0.8735   -2.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    1.4398    2.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2967    1.1751    3.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739    1.1833    1.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3490    1.8321    1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3319   -0.0196    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5969   -0.3803   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6299   -1.7303    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0282   -0.7504   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2471   -2.0532    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209   -0.5668    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -0.1864    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.6305    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    1.0162    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    2.0103   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    0.3666   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    0.8838   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.8014   -4.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902    1.0811   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7895    0.6613   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7272    0.1264    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9926   -0.2508    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1481   -1.3812    3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -0.8330    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -0.5608    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -1.7766    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -2.6731   -2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -1.5100   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -2.9742   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551    0.2123   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    1.7546   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    2.4129    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928    1.3900    4.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511    1.4972    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469    1.2878    2.6691 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 16 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 11 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45  9  1  0
 41 14  1  0
 36 18  1  0
 35 22  1  0
 33 27  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  1
 11 53  1  1
 13 54  1  0
 13 55  1  0
 14 56  1  6
 16 57  1  6
 19 58  1  0
 21 59  1  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 36 66  1  0
 37 67  1  1
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  1
 42 72  1  0
 43 73  1  1
 44 74  1  0
 45 75  1  6
 46 76  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      -1.832  -1.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.826   0.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.504  -2.042   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.160  -2.034   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.485   1.038   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.148   1.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.837  -1.285   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.510  -3.582   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.488  -1.264   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.160  -3.574   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.850   0.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.488   0.276   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.191   1.025   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.823   1.053   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.191   2.565   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.525   0.248   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.531   3.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.859   1.024   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.859   2.564   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.194   3.327   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.490   1.053   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.824   0.283   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.824  -1.257   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.490  -2.027   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.156  -1.257   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.156   0.283   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.823  -2.027   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.490  -3.567   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -11.157  -2.027   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -11.157   1.053   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.491   0.283   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -15.202   0.712   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -16.447  -0.193   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.972  -1.658   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.432  -1.658   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.956  -0.193   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -13.526  -2.903   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -16.877  -2.903   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -17.912   0.283   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -19.057  -0.748   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -24.391  -0.748   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -23.058   0.022   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -21.724  -0.748   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -20.390   0.022   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -23.058   1.562   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -20.390   1.562   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   11                                                       
CONECT    8    3                                                            
CONECT    9    4   12                                                       
CONECT   10    4                                                            
CONECT   11    5   13    7                                                  
CONECT   12    6   14    9                                                  
CONECT   13   11   15   16                                                  
CONECT   14   12   26                                                       
CONECT   15   13   17                                                       
CONECT   16   13   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   19                                                       
CONECT   19   17   20   18                                                  
CONECT   20   19                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   14   25   21                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30   36                                                       
CONECT   32   33   36                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   31   35   32                                                  
CONECT   37   35                                                            
CONECT   38   34                                                            
CONECT   39   33   40                                                       
CONECT   40   39   44                                                       
CONECT   41   42                                                            
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   40   43   46                                                  
CONECT   45   42                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0301683
HETATM    1  O1  UNL     1     -10.247   0.579   2.024  1.00  0.00           O  
HETATM    2  C1  UNL     1     -11.257   0.185   1.406  1.00  0.00           C  
HETATM    3  O2  UNL     1     -12.535   0.612   1.757  1.00  0.00           O  
HETATM    4  C2  UNL     1     -11.106  -0.750   0.281  1.00  0.00           C  
HETATM    5  C3  UNL     1      -9.677  -1.078   0.063  1.00  0.00           C  
HETATM    6  O3  UNL     1      -9.384  -1.861  -0.883  1.00  0.00           O  
HETATM    7  O4  UNL     1      -8.649  -0.578   0.834  1.00  0.00           O  
HETATM    8  C4  UNL     1      -7.322  -0.952   0.542  1.00  0.00           C  
HETATM    9  C5  UNL     1      -6.327  -0.320   1.479  1.00  0.00           C  
HETATM   10  O5  UNL     1      -5.028  -0.693   1.179  1.00  0.00           O  
HETATM   11  C6  UNL     1      -4.161   0.265   1.635  1.00  0.00           C  
HETATM   12  O6  UNL     1      -3.273   0.688   0.647  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.945   0.426   0.979  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.018   0.899  -0.145  1.00  0.00           C  
HETATM   15  O7  UNL     1       0.298   0.655   0.149  1.00  0.00           O  
HETATM   16  C9  UNL     1       0.974  -0.108  -0.816  1.00  0.00           C  
HETATM   17  O8  UNL     1       2.293  -0.242  -0.362  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.441   0.123  -1.021  1.00  0.00           C  
HETATM   19  C11 UNL     1       3.508   0.696  -2.273  1.00  0.00           C  
HETATM   20  C12 UNL     1       4.705   1.031  -2.859  1.00  0.00           C  
HETATM   21  O9  UNL     1       4.727   1.598  -4.104  1.00  0.00           O  
HETATM   22  C13 UNL     1       5.881   0.793  -2.190  1.00  0.00           C  
HETATM   23  C14 UNL     1       7.111   1.103  -2.719  1.00  0.00           C  
HETATM   24  O10 UNL     1       7.144   1.625  -3.861  1.00  0.00           O  
HETATM   25  C15 UNL     1       8.235   0.830  -1.980  1.00  0.00           C  
HETATM   26  C16 UNL     1       8.183   0.260  -0.734  1.00  0.00           C  
HETATM   27  C17 UNL     1       9.347  -0.048   0.087  1.00  0.00           C  
HETATM   28  C18 UNL     1      10.633   0.212  -0.329  1.00  0.00           C  
HETATM   29  C19 UNL     1      11.733  -0.095   0.484  1.00  0.00           C  
HETATM   30  C20 UNL     1      11.571  -0.665   1.726  1.00  0.00           C  
HETATM   31  O11 UNL     1      12.661  -0.969   2.535  1.00  0.00           O  
HETATM   32  C21 UNL     1      10.284  -0.929   2.155  1.00  0.00           C  
HETATM   33  C22 UNL     1       9.223  -0.619   1.338  1.00  0.00           C  
HETATM   34  O12 UNL     1       6.988  -0.015  -0.278  1.00  0.00           O  
HETATM   35  C23 UNL     1       5.874   0.213  -0.917  1.00  0.00           C  
HETATM   36  C24 UNL     1       4.653  -0.109  -0.362  1.00  0.00           C  
HETATM   37  C25 UNL     1       0.246  -1.450  -0.827  1.00  0.00           C  
HETATM   38  O13 UNL     1       0.911  -2.409  -1.554  1.00  0.00           O  
HETATM   39  C26 UNL     1      -1.106  -1.214  -1.467  1.00  0.00           C  
HETATM   40  O14 UNL     1      -2.040  -2.057  -0.856  1.00  0.00           O  
HETATM   41  C27 UNL     1      -1.522   0.228  -1.394  1.00  0.00           C  
HETATM   42  O15 UNL     1      -1.167   0.874  -2.565  1.00  0.00           O  
HETATM   43  C28 UNL     1      -4.984   1.440   2.133  1.00  0.00           C  
HETATM   44  O16 UNL     1      -5.297   1.175   3.451  1.00  0.00           O  
HETATM   45  C29 UNL     1      -6.274   1.183   1.335  1.00  0.00           C  
HETATM   46  O17 UNL     1      -7.349   1.832   1.897  1.00  0.00           O  
HETATM   47  H1  UNL     1     -13.332  -0.020   1.679  1.00  0.00           H  
HETATM   48  H2  UNL     1     -11.597  -0.380  -0.662  1.00  0.00           H  
HETATM   49  H3  UNL     1     -11.630  -1.730   0.486  1.00  0.00           H  
HETATM   50  H4  UNL     1      -7.028  -0.750  -0.493  1.00  0.00           H  
HETATM   51  H5  UNL     1      -7.247  -2.053   0.696  1.00  0.00           H  
HETATM   52  H6  UNL     1      -6.521  -0.567   2.539  1.00  0.00           H  
HETATM   53  H7  UNL     1      -3.554  -0.186   2.457  1.00  0.00           H  
HETATM   54  H8  UNL     1      -1.816  -0.630   1.207  1.00  0.00           H  
HETATM   55  H9  UNL     1      -1.709   1.016   1.875  1.00  0.00           H  
HETATM   56  H10 UNL     1      -1.144   2.010  -0.198  1.00  0.00           H  
HETATM   57  H11 UNL     1       0.957   0.367  -1.802  1.00  0.00           H  
HETATM   58  H12 UNL     1       2.570   0.884  -2.801  1.00  0.00           H  
HETATM   59  H13 UNL     1       3.904   1.801  -4.652  1.00  0.00           H  
HETATM   60  H14 UNL     1       9.190   1.081  -2.415  1.00  0.00           H  
HETATM   61  H15 UNL     1      10.790   0.661  -1.306  1.00  0.00           H  
HETATM   62  H16 UNL     1      12.727   0.126   0.116  1.00  0.00           H  
HETATM   63  H17 UNL     1      12.993  -0.251   3.187  1.00  0.00           H  
HETATM   64  H18 UNL     1      10.148  -1.381   3.141  1.00  0.00           H  
HETATM   65  H19 UNL     1       8.227  -0.833   1.690  1.00  0.00           H  
HETATM   66  H20 UNL     1       4.602  -0.561   0.625  1.00  0.00           H  
HETATM   67  H21 UNL     1       0.174  -1.777   0.229  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.452  -2.673  -2.386  1.00  0.00           H  
HETATM   69  H23 UNL     1      -1.095  -1.510  -2.542  1.00  0.00           H  
HETATM   70  H24 UNL     1      -1.939  -2.974  -1.231  1.00  0.00           H  
HETATM   71  H25 UNL     1      -2.655   0.212  -1.396  1.00  0.00           H  
HETATM   72  H26 UNL     1      -1.585   1.755  -2.666  1.00  0.00           H  
HETATM   73  H27 UNL     1      -4.545   2.413   1.935  1.00  0.00           H  
HETATM   74  H28 UNL     1      -4.593   1.390   4.100  1.00  0.00           H  
HETATM   75  H29 UNL     1      -6.051   1.497   0.298  1.00  0.00           H  
HETATM   76  H30 UNL     1      -7.647   1.288   2.669  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   47
CONECT    4    5   48   49
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   50   51
CONECT    9   10   45   52
CONECT   10   11
CONECT   11   12   43   53
CONECT   12   13
CONECT   13   14   54   55
CONECT   14   15   41   56
CONECT   15   16
CONECT   16   17   37   57
CONECT   17   18
CONECT   18   19   19   36
CONECT   19   20   58
CONECT   20   21   22   22
CONECT   21   59
CONECT   22   23   35
CONECT   23   24   24   25
CONECT   25   26   26   60
CONECT   26   27   34
CONECT   27   28   28   33
CONECT   28   29   61
CONECT   29   30   30   62
CONECT   30   31   32
CONECT   31   63
CONECT   32   33   33   64
CONECT   33   65
CONECT   34   35
CONECT   35   36   36
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70
CONECT   41   42   71
CONECT   42   72
CONECT   43   44   45   73
CONECT   44   74
CONECT   45   46   75
CONECT   46   76
END

HMDB0301683
     RDKit          3D
Apigenin 7-O-(6''-malonyl-apiosyl-glucoside)
 76 80  0  0  0  0  0  0  0  0999 V2000
  -10.2465    0.5793    2.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2571    0.1854    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5349    0.6118    1.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1058   -0.7505    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6774   -1.0783    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3840   -1.8612   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6490   -0.5777    0.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217   -0.9522    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3275   -0.3204    1.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0276   -0.6927    1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    0.2646    1.6346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2732    0.6881    0.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    0.4263    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.8989   -0.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2984    0.6550    0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -0.1084   -0.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2929   -0.2424   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.1227   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.6964   -2.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    1.0306   -2.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265    1.5981   -4.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.7928   -2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112    1.1028   -2.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1439    1.6248   -3.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347    0.8302   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    0.2598   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -0.0476    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    0.2116   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7331   -0.0947    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5713   -0.6646    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6606   -0.9695    2.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2842   -0.9294    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -0.6190    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885   -0.0150   -0.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.2127   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.1089   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -1.4499   -0.8266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9112   -2.4091   -1.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -1.2144   -1.4666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0398   -2.0571   -0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    0.2276   -1.3941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1673    0.8735   -2.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    1.4398    2.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2967    1.1751    3.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739    1.1833    1.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3490    1.8321    1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3319   -0.0196    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5969   -0.3803   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6299   -1.7303    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0282   -0.7504   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2471   -2.0532    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209   -0.5668    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -0.1864    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.6305    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    1.0162    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    2.0103   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    0.3666   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    0.8838   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.8014   -4.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902    1.0811   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7895    0.6613   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7272    0.1264    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9926   -0.2508    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1481   -1.3812    3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -0.8330    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -0.5608    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -1.7766    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -2.6731   -2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -1.5100   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -2.9742   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551    0.2123   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    1.7546   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    2.4129    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928    1.3900    4.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511    1.4972    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469    1.2878    2.6691 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 16 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 11 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45  9  1  0
 41 14  1  0
 36 18  1  0
 35 22  1  0
 33 27  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  1
 11 53  1  1
 13 54  1  0
 13 55  1  0
 14 56  1  6
 16 57  1  6
 19 58  1  0
 21 59  1  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 36 66  1  0
 37 67  1  1
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  1
 42 72  1  0
 43 73  1  1
 44 74  1  0
 45 75  1  6
 46 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-2-yl]methoxy}-3-oxopropanoate	Generator

Chemical Formula

C₂₉H₃₀O₁₇

Average Molecular Weight

650.5383

Monoisotopic Molecular Weight

650.148299534

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)16-7-15(32)22-14(31)5-13(6-17(22)44-16)43-29-27(40)25(38)23(36)19(46-29)10-42-28-26(39)24(37)18(45-28)9-41-21(35)8-20(33)34/h1-7,18-19,23-31,36-40H,8-10H2,(H,33,34)/t18-,19-,23-,24-,25+,26-,27-,28-,29-/m1/s1

InChI Key

CWXBFJLEJGCTRB-PMUUMJNOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
1,3-dicarbonyl compound
Pyran
Oxane
Tetrahydrofuran
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Acetal
Ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301683)

Food

Herb and spice

Herb

Celery leaves (FooDB: FOOD00249)

Spice

Wild celery (FooDB: FOOD00015)

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	0.6	ALOGPS
logP	-0.37	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	268.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	147 m³·mol⁻¹	ChemAxon
Polarizability	61.59 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]+	235.351	32859911
AllCCS	[M+H-H2O]+	234.498	32859911
AllCCS	[M+Na]+	236.308	32859911
AllCCS	[M+NH4]+	236.1	32859911
AllCCS	[M-H]-	232.774	32859911
AllCCS	[M+Na-2H]-	235.568	32859911
AllCCS	[M+HCOO]-	238.761	32859911
DeepCCS	[M+H]+	238.685	30932474
DeepCCS	[M-H]-	236.79	30932474
DeepCCS	[M-2H]-	270.709	30932474
DeepCCS	[M+Na]+	244.666	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 - Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) 10V, Positive-QTOF	splash10-00e9-2180129000-6ad489a4db36a0d9355c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) 20V, Positive-QTOF	splash10-00di-1090100000-adfac89b57b16f51d4b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) 40V, Positive-QTOF	splash10-00di-2190000000-f2a2e2a499ab0861f4d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) 10V, Negative-QTOF	splash10-0kur-9781228000-fdddb7b4492828a73145	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) 20V, Negative-QTOF	splash10-0gb9-6790011000-67965f153e8a62833d61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) 40V, Negative-QTOF	splash10-0gb9-3590000000-8b84dc1aac26f881475f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) 10V, Negative-QTOF	splash10-0002-0000109000-823d975b0e2d180afd75	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) 20V, Negative-QTOF	splash10-00l2-0050709000-8f44679cbed0fcf7cbf1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) 40V, Negative-QTOF	splash10-014i-0090001000-d4b73ef0dbd1bbd2939e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) 10V, Positive-QTOF	splash10-0fk9-0090004000-d5d76b6a598f8e7621b8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) 20V, Positive-QTOF	splash10-00f0-0090901000-0170d57cf0166681c4a2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) 40V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	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

FDB000148

KNApSAcK ID

Not Available

Chemspider ID

59696160

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 Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) (HMDB0301683)

MOL for HMDB0301683 (Apigenin 7-O-(6''-malonyl-apiosyl-glucoside))

3D MOL for HMDB0301683 (Apigenin 7-O-(6''-malonyl-apiosyl-glucoside))

3D SDF for HMDB0301683 (Apigenin 7-O-(6''-malonyl-apiosyl-glucoside))

3D-SDF for HMDB0301683 (Apigenin 7-O-(6''-malonyl-apiosyl-glucoside))

PDB for HMDB0301683 (Apigenin 7-O-(6''-malonyl-apiosyl-glucoside))

3D PDB for HMDB0301683 (Apigenin 7-O-(6''-malonyl-apiosyl-glucoside))

SMILES for HMDB0301683 (Apigenin 7-O-(6''-malonyl-apiosyl-glucoside))

INCHI for HMDB0301683 (Apigenin 7-O-(6''-malonyl-apiosyl-glucoside))

Structure for HMDB0301683 (Apigenin 7-O-(6''-malonyl-apiosyl-glucoside))

3D Structure for HMDB0301683 (Apigenin 7-O-(6''-malonyl-apiosyl-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra