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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:34:53 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037344

Secondary Accession Numbers

HMDB37344

Metabolite Identification

Common Name

3'',4''-Diacetylcosmosiin

Description

3'',4''-Diacetylcosmosiin 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. 3'',4''-Diacetylcosmosiin has been detected, but not quantified in, german camomiles (Matricaria recutita) and herbs and spices. This could make 3'',4''-diacetylcosmosiin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'',4''-Diacetylcosmosiin.

Structure

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


  Mrv0541 05061309432D          

 37 40  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  2  0  0  0  0
 18 13  1  0  0  0  0
 19  8  2  0  0  0  0
 20 10  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 23 20  1  0  0  0  0
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 24 23  1  0  0  0  0
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 36 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 37 25  1  0  0  0  0
M  END

HMDB0037344
     RDKit          3D
3'',4''-Diacetylcosmosiin
 61 64  0  0  0  0  0  0  0  0999 V2000
   -7.4750    3.1050   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0249    2.8692   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    3.8088   -1.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    1.6227   -1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    1.4471   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    0.4864   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -0.8704   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -0.7064   -1.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    0.4628   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    0.1790   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    0.4543   -0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -0.3798   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -1.6785    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -2.5382    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -3.8231    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.0194    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -2.7784    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -3.9801    1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538   -2.1992    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026   -0.8956    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -0.2430    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774   -0.8557    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -0.1816    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1086    1.1402   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3224    1.8047   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    1.7825   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    1.0979   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -0.2258    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -0.6882    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.1492   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    1.0345    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    2.3696    0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    1.0105    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031   -0.2481    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422   -0.4439    2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663   -1.7912    2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430    0.5850    2.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6419    4.1977   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7118    3.0122   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    2.4273   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8567   -1.5261   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -1.3763   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.6099   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -0.8664   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9963   -0.7360    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1675    1.3165    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621    2.8235   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    1.6269   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7440   -1.6286    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 10 11  1  0
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 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
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 20 21  1  0
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 20 28  1  0
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 29 30  2  0
 10 31  1  0
 31 32  1  0
 31 33  1  0
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 34 35  1  0
 35 36  1  0
 35 37  2  0
 33  5  1  0
 30 12  1  0
 29 16  1  0
 27 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
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  8 45  1  0
 10 46  1  0
 13 47  1  0
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 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 36 59  1  0
 36 60  1  0
 36 61  1  0
M  END


  Mrv0541 05061309432D          

 37 40  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
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 29 14  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  2  0  0  0  0
 32 22  1  0  0  0  0
 33 11  1  0  0  0  0
 33 23  1  0  0  0  0
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 34 24  1  0  0  0  0
 35 15  1  0  0  0  0
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 36 18  1  0  0  0  0
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 37 20  1  0  0  0  0
 37 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037344

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c1-11(27)33-23-20(10-26)37-25(22(32)24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3

> <INCHI_KEY>
CMWPZWGBXSNJLC-UHFFFAOYSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.4509

> <EXACT_MASS>
516.126776232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.85240560810087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-5-hydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-2-(hydroxymethyl)oxan-4-yl acetate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.3208718610000005

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.93341877189403

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.30553426283775

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9818283646224577

> <JCHEM_POLAR_SURFACE_AREA>
178.27999999999994

> <JCHEM_REFRACTIVITY>
123.36129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-hydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-2-(hydroxymethyl)oxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037344
     RDKit          3D
3'',4''-Diacetylcosmosiin
 61 64  0  0  0  0  0  0  0  0999 V2000
   -7.4750    3.1050   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0249    2.8692   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    3.8088   -1.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    1.6227   -1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    1.4471   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    0.4864   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -0.8704   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -0.7064   -1.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    0.4628   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    0.1790   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    0.4543   -0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -0.3798   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -1.6785    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -2.5382    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -3.8231    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.0194    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -2.7784    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -3.9801    1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538   -2.1992    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026   -0.8956    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -0.2430    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774   -0.8557    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -0.1816    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1086    1.1402   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3224    1.8047   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    1.7825   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    1.0979   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -0.2258    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -0.6882    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.1492   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    1.0345    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    2.3696    0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    1.0105    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031   -0.2481    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422   -0.4439    2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663   -1.7912    2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430    0.5850    2.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1271    2.4758   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6419    4.1977   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7118    3.0122   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    2.4273   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    0.9187   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -1.5261   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -1.3763   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.6099   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -0.8664   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -2.1378    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -4.6013    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108   -2.8270    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739   -1.8918    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -0.7360    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1675    1.3165    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621    2.8235   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    1.6269   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.1783   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.6329    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    2.6201    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    1.8200    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512   -2.5227    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -2.1891    3.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440   -1.6286    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 10 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33  5  1  0
 30 12  1  0
 29 16  1  0
 27 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 13 47  1  0
 15 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 36 59  1  0
 36 60  1  0
 36 61  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    5   13                                                       
CONECT    4    6   13                                                       
CONECT    5    3   14                                                       
CONECT    6    4   14                                                       
CONECT    7   15   16                                                       
CONECT    8   15   19                                                       
CONECT    9   17   18                                                       
CONECT   10   20   26                                                       
CONECT   11    1   27   33                                                  
CONECT   12    2   28   34                                                  
CONECT   13    3    4   18                                                  
CONECT   14    5    6   29                                                  
CONECT   15    7    8   35                                                  
CONECT   16    7   21   30                                                  
CONECT   17    9   21   31                                                  
CONECT   18    9   13   36                                                  
CONECT   19    8   21   36                                                  
CONECT   20   10   23   37                                                  
CONECT   21   16   17   19                                                  
CONECT   22   24   25   32                                                  
CONECT   23   20   24   33                                                  
CONECT   24   22   23   34                                                  
CONECT   25   22   35   37                                                  
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   14                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   22                                                            
CONECT   33   11   23                                                       
CONECT   34   12   24                                                       
CONECT   35   15   25                                                       
CONECT   36   18   19                                                       
CONECT   37   20   25                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0037344
HETATM    1  C1  UNL     1      -7.475   3.105  -1.634  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.025   2.869  -1.380  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.172   3.809  -1.483  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.522   1.623  -1.019  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.143   1.447  -0.789  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.512   0.486  -1.766  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.167  -0.870  -1.759  1.00  0.00           C  
HETATM    8  O3  UNL     1      -5.541  -0.706  -1.886  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.155   0.463  -1.646  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.677   0.179  -0.383  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.313   0.454  -0.387  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.740  -0.380  -0.081  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.549  -1.678   0.291  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.626  -2.538   0.606  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.386  -3.823   0.970  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.894  -2.019   0.526  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.001  -2.778   0.813  1.00  0.00           C  
HETATM   18  O7  UNL     1       3.933  -3.980   1.163  1.00  0.00           O  
HETATM   19  C12 UNL     1       5.254  -2.199   0.714  1.00  0.00           C  
HETATM   20  C13 UNL     1       5.403  -0.896   0.339  1.00  0.00           C  
HETATM   21  C14 UNL     1       6.683  -0.243   0.220  1.00  0.00           C  
HETATM   22  C15 UNL     1       7.877  -0.856   0.468  1.00  0.00           C  
HETATM   23  C16 UNL     1       9.088  -0.182   0.339  1.00  0.00           C  
HETATM   24  C17 UNL     1       9.109   1.140  -0.047  1.00  0.00           C  
HETATM   25  O8  UNL     1      10.322   1.805  -0.173  1.00  0.00           O  
HETATM   26  C18 UNL     1       7.903   1.783  -0.304  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.718   1.098  -0.171  1.00  0.00           C  
HETATM   28  O9  UNL     1       4.309  -0.226   0.079  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.091  -0.688   0.145  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.040   0.149  -0.162  1.00  0.00           C  
HETATM   31  C22 UNL     1      -2.294   1.035   0.698  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.920   2.370   0.609  1.00  0.00           O  
HETATM   33  C23 UNL     1      -3.822   1.011   0.606  1.00  0.00           C  
HETATM   34  O11 UNL     1      -4.303  -0.248   0.951  1.00  0.00           O  
HETATM   35  C24 UNL     1      -5.142  -0.444   2.041  1.00  0.00           C  
HETATM   36  C25 UNL     1      -5.666  -1.791   2.422  1.00  0.00           C  
HETATM   37  O12 UNL     1      -5.443   0.585   2.701  1.00  0.00           O  
HETATM   38  H1  UNL     1      -8.127   2.476  -1.009  1.00  0.00           H  
HETATM   39  H2  UNL     1      -7.642   4.198  -1.409  1.00  0.00           H  
HETATM   40  H3  UNL     1      -7.712   3.012  -2.731  1.00  0.00           H  
HETATM   41  H4  UNL     1      -3.602   2.427  -0.944  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.734   0.919  -2.788  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.857  -1.526  -0.952  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.838  -1.376  -2.716  1.00  0.00           H  
HETATM   45  H8  UNL     1      -5.966  -1.610  -1.805  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.847  -0.866  -0.086  1.00  0.00           H  
HETATM   47  H10 UNL     1      -0.431  -2.138   0.370  1.00  0.00           H  
HETATM   48  H11 UNL     1       1.869  -4.601   1.227  1.00  0.00           H  
HETATM   49  H12 UNL     1       6.111  -2.827   0.948  1.00  0.00           H  
HETATM   50  H13 UNL     1       7.874  -1.892   0.772  1.00  0.00           H  
HETATM   51  H14 UNL     1       9.996  -0.736   0.554  1.00  0.00           H  
HETATM   52  H15 UNL     1      11.167   1.317   0.019  1.00  0.00           H  
HETATM   53  H16 UNL     1       7.962   2.824  -0.607  1.00  0.00           H  
HETATM   54  H17 UNL     1       5.782   1.627  -0.380  1.00  0.00           H  
HETATM   55  H18 UNL     1       2.190   1.178  -0.456  1.00  0.00           H  
HETATM   56  H19 UNL     1      -2.003   0.633   1.677  1.00  0.00           H  
HETATM   57  H20 UNL     1      -1.188   2.620   1.213  1.00  0.00           H  
HETATM   58  H21 UNL     1      -4.179   1.820   1.289  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.551  -2.523   1.614  1.00  0.00           H  
HETATM   60  H23 UNL     1      -5.166  -2.189   3.322  1.00  0.00           H  
HETATM   61  H24 UNL     1      -6.744  -1.629   2.689  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   41
CONECT    6    7    9   42
CONECT    7    8   43   44
CONECT    8   45
CONECT    9   10
CONECT   10   11   31   46
CONECT   11   12
CONECT   12   13   13   30
CONECT   13   14   47
CONECT   14   15   16   16
CONECT   15   48
CONECT   16   17   29
CONECT   17   18   18   19
CONECT   19   20   20   49
CONECT   20   21   28
CONECT   21   22   22   27
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   26
CONECT   25   52
CONECT   26   27   27   53
CONECT   27   54
CONECT   28   29
CONECT   29   30   30
CONECT   30   55
CONECT   31   32   33   56
CONECT   32   57
CONECT   33   34   58
CONECT   34   35
CONECT   35   36   37   37
CONECT   36   59   60   61
END

HMDB0037344
     RDKit          3D
3'',4''-Diacetylcosmosiin
 61 64  0  0  0  0  0  0  0  0999 V2000
   -7.4750    3.1050   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0249    2.8692   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    3.8088   -1.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    1.6227   -1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    1.4471   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    0.4864   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -0.8704   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -0.7064   -1.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    0.4628   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    0.1790   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    0.4543   -0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -0.3798   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -1.6785    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -2.5382    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -3.8231    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.0194    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -2.7784    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -3.9801    1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538   -2.1992    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026   -0.8956    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -0.2430    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774   -0.8557    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -0.1816    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1086    1.1402   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3224    1.8047   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    1.7825   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    1.0979   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -0.2258    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -0.6882    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.1492   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    1.0345    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    2.3696    0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    1.0105    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031   -0.2481    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422   -0.4439    2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663   -1.7912    2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430    0.5850    2.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1271    2.4758   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6419    4.1977   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7118    3.0122   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    2.4273   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    0.9187   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -1.5261   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -1.3763   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.6099   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -0.8664   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -2.1378    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -4.6013    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108   -2.8270    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739   -1.8918    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -0.7360    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1675    1.3165    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621    2.8235   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    1.6269   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.1783   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.6329    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    2.6201    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    1.8200    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512   -2.5227    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -2.1891    3.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440   -1.6286    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 10 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33  5  1  0
 30 12  1  0
 29 16  1  0
 27 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 13 47  1  0
 15 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 36 59  1  0
 36 60  1  0
 36 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Apigenin 7-(3'',4''-diacetylglucoside)	HMDB
3-(Acetyloxy)-5-hydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-2-(hydroxymethyl)oxan-4-yl acetic acid	Generator

Chemical Formula

C₂₅H₂₄O₁₂

Average Molecular Weight

516.4509

Monoisotopic Molecular Weight

516.126776232

IUPAC Name

3-(acetyloxy)-5-hydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-2-(hydroxymethyl)oxan-4-yl acetate

Traditional Name

3-(acetyloxy)-5-hydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-2-(hydroxymethyl)oxan-4-yl acetate

CAS Registry Number

84323-21-7

SMILES

CC(=O)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1OC(C)=O

InChI Identifier

InChI=1S/C25H24O12/c1-11(27)33-23-20(10-26)37-25(22(32)24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3

InChI Key

CMWPZWGBXSNJLC-UHFFFAOYSA-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
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037344)
Cytoplasm (HMDB: HMDB0037344)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037344)

Source

Exogenous

Exogenous (HMDB: HMDB0037344)

Food

Food (HMDB: HMDB0037344)

Herb and spice

Herb

German camomile (FooDB: FOOD00107)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037344)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037344)

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	38.93 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	2	ALOGPS
logP	1.32	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	123.36 m³·mol⁻¹	ChemAxon
Polarizability	50.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M+H]+	223.22	30932474
DeepCCS	[M-H]-	220.824	30932474
DeepCCS	[M-2H]-	253.707	30932474
DeepCCS	[M+Na]+	229.132	30932474
AllCCS	[M+H]+	217.5	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	219.2	32859911
AllCCS	[M+Na]+	219.7	32859911
AllCCS	[M-H]-	215.2	32859911
AllCCS	[M+Na-2H]-	216.3	32859911
AllCCS	[M+HCOO]-	217.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.3 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4657 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.51 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2406.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	133.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	115.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	446.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	421.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	290.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	927.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	478.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1696.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	340.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	345.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	341.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	183.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	165.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'',4''-Diacetylcosmosiin	CC(=O)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1OC(C)=O	5679.8	Standard polar	33892256
3'',4''-Diacetylcosmosiin	CC(=O)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1OC(C)=O	4059.9	Standard non polar	33892256
3'',4''-Diacetylcosmosiin	CC(=O)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1OC(C)=O	4658.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'',4''-Diacetylcosmosiin,1TMS,isomer #1	CC(=O)OC1C(CO[Si](C)(C)C)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1OC(C)=O	4354.8	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,1TMS,isomer #2	CC(=O)OC1C(CO)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1OC(C)=O	4280.4	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,1TMS,isomer #3	CC(=O)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1OC(C)=O	4321.6	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,1TMS,isomer #4	CC(=O)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1OC(C)=O	4319.2	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,2TMS,isomer #1	CC(=O)OC1C(CO[Si](C)(C)C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1OC(C)=O	4219.3	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,2TMS,isomer #2	CC(=O)OC1C(CO[Si](C)(C)C)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1OC(C)=O	4260.0	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,2TMS,isomer #3	CC(=O)OC1C(CO[Si](C)(C)C)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1OC(C)=O	4295.8	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,2TMS,isomer #4	CC(=O)OC1C(CO)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1OC(C)=O	4245.4	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,2TMS,isomer #5	CC(=O)OC1C(CO)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1OC(C)=O	4188.7	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,2TMS,isomer #6	CC(=O)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1OC(C)=O	4236.3	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,3TMS,isomer #1	CC(=O)OC1C(CO[Si](C)(C)C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1OC(C)=O	4211.1	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,3TMS,isomer #2	CC(=O)OC1C(CO[Si](C)(C)C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1OC(C)=O	4195.0	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,3TMS,isomer #3	CC(=O)OC1C(CO[Si](C)(C)C)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1OC(C)=O	4246.4	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,3TMS,isomer #4	CC(=O)OC1C(CO)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1OC(C)=O	4185.6	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,4TMS,isomer #1	CC(=O)OC1C(CO[Si](C)(C)C)OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1OC(C)=O	4180.7	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,1TBDMS,isomer #1	CC(=O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1OC(C)=O	4571.9	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,1TBDMS,isomer #2	CC(=O)OC1C(CO)OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1OC(C)=O	4514.2	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,1TBDMS,isomer #3	CC(=O)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1OC(C)=O	4552.0	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,1TBDMS,isomer #4	CC(=O)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4561.9	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,2TBDMS,isomer #1	CC(=O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1OC(C)=O	4668.5	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,2TBDMS,isomer #2	CC(=O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1OC(C)=O	4713.7	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,2TBDMS,isomer #3	CC(=O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4734.6	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,2TBDMS,isomer #4	CC(=O)OC1C(CO)OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1OC(C)=O	4715.2	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,2TBDMS,isomer #5	CC(=O)OC1C(CO)OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4666.3	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,2TBDMS,isomer #6	CC(=O)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4698.6	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,3TBDMS,isomer #1	CC(=O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1OC(C)=O	4881.8	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,3TBDMS,isomer #2	CC(=O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4859.2	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,3TBDMS,isomer #3	CC(=O)OC1C(CO[Si](C)(C)C(C)(C)C)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4896.7	Semi standard non polar	33892256
3'',4''-Diacetylcosmosiin,3TBDMS,isomer #4	CC(=O)OC1C(CO)OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4874.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'',4''-Diacetylcosmosiin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4241900000-4ca798836fbacd7591b8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'',4''-Diacetylcosmosiin GC-MS (2 TMS) - 70eV, Positive	splash10-0udj-3424019000-c5001448086366c1401b	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylcosmosiin 10V, Positive-QTOF	splash10-00di-0080920000-134a0182e2f0366e198e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylcosmosiin 20V, Positive-QTOF	splash10-00di-0090200000-586a77b8875a13644bd3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylcosmosiin 40V, Positive-QTOF	splash10-00di-1290100000-7d2f5b8ae1b5b097ff5e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylcosmosiin 10V, Negative-QTOF	splash10-014i-3360950000-03d2daf307364a293cd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylcosmosiin 20V, Negative-QTOF	splash10-014i-4092300000-ed110793f579284590b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylcosmosiin 40V, Negative-QTOF	splash10-066r-8290000000-51d2aea0b2638444cd1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylcosmosiin 10V, Positive-QTOF	splash10-014i-0000090000-d915fe26ac26372406d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylcosmosiin 20V, Positive-QTOF	splash10-014i-0000090000-d915fe26ac26372406d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylcosmosiin 40V, Positive-QTOF	splash10-014j-0709170000-b1f29e36cd8630fea242	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylcosmosiin 10V, Negative-QTOF	splash10-014i-0000090000-6d72e46d8ac367983cc2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylcosmosiin 20V, Negative-QTOF	splash10-014i-0000090000-414379605b357dcc91fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylcosmosiin 40V, Negative-QTOF	splash10-0a4j-0905120000-a3c0aefc25c5bd430053	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016366

KNApSAcK ID

C00004189

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977525

PDB ID

Not Available

ChEBI ID

176208

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1860021

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3'',4''-Diacetylcosmosiin (HMDB0037344)

MOL for HMDB0037344 (3'',4''-Diacetylcosmosiin)

3D MOL for HMDB0037344 (3'',4''-Diacetylcosmosiin)

3D SDF for HMDB0037344 (3'',4''-Diacetylcosmosiin)

3D-SDF for HMDB0037344 (3'',4''-Diacetylcosmosiin)

PDB for HMDB0037344 (3'',4''-Diacetylcosmosiin)

3D PDB for HMDB0037344 (3'',4''-Diacetylcosmosiin)

SMILES for HMDB0037344 (3'',4''-Diacetylcosmosiin)

INCHI for HMDB0037344 (3'',4''-Diacetylcosmosiin)

Structure for HMDB0037344 (3'',4''-Diacetylcosmosiin)

3D Structure for HMDB0037344 (3'',4''-Diacetylcosmosiin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra