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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:38:29 UTC

Update Date

2021-09-24 04:38:29 UTC

HMDB ID

HMDB0303788

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Patuletin 7-glucoside

Description

Patuletin 7-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. Patuletin 7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Patuletin 7-glucoside can be found in german camomile, which makes patuletin 7-glucoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241221542D          

 35 38  0  0  0  0            999 V2000
    3.1390   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    0.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -3.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    2.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -2.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    3.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0303788
     RDKit          3D
Patuletin 7-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
   -1.8801   -3.1547    2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -1.8649    2.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.2825    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -0.4095    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    0.0176    0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -0.1607    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -0.9676    0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -0.2951   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -1.1174   -1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176   -0.4702   -2.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    1.0855   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    1.5774   -1.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124    1.9165    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    3.1428    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    1.1213    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    0.8626    2.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    0.0811    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.2785    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762    0.2024   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -0.0918   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.5539   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    0.3602   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    1.0384   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    1.8898   -2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2439    2.5579   -3.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    2.0915   -2.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    2.9491   -3.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    1.4212   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.9611    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278   -1.2926    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -1.5023    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -2.2833    2.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -1.1683    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -1.6740    2.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -2.5478    3.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -3.2674    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -3.2746    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -3.9467    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -0.7289    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -0.1995   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -1.2894   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973   -2.1146   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7762   -0.5027   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    1.0106   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    1.5425   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094    2.1619    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    3.6103    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    1.7387    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -0.0869    2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.7749   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6398   -0.2829   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    0.8792   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495    2.4249   -3.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    3.4453   -4.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    1.6140   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539   -1.9245    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -2.9311    3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  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  1  0
 26 28  2  0
 20 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 15  6  1  0
 33 18  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 35 57  1  0
M  END

  Mrv0541 02241221542D          

 35 38  0  0  0  0            999 V2000
    3.1390   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    0.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -3.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    2.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -2.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    3.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303788

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C(O)=C2)C=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3

> <INCHI_KEY>
AFCDXKGLUDDXCK-UHFFFAOYSA-N

> <FORMULA>
C22H22O13

> <MOLECULAR_WEIGHT>
494.4023

> <EXACT_MASS>
494.10604079

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
46.93197883482215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-0.26943989500000065

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.065531359289864

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.139232551970574

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354981798

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
115.46979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303788
     RDKit          3D
Patuletin 7-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
   -1.8801   -3.1547    2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -1.8649    2.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.2825    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -0.4095    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    0.0176    0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -0.1607    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -0.9676    0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -0.2951   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -1.1174   -1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176   -0.4702   -2.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    1.0855   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    1.5774   -1.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124    1.9165    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    3.1428    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    1.1213    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    0.8626    2.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    0.0811    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.2785    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762    0.2024   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -0.0918   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.5539   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    0.3602   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    1.0384   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    1.8898   -2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2439    2.5579   -3.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    2.0915   -2.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    2.9491   -3.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    1.4212   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.9611    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278   -1.2926    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -1.5023    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -2.2833    2.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -1.1683    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -1.6740    2.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -2.5478    3.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -3.2674    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -3.2746    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -3.9467    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -0.7289    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -0.1995   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -1.2894   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973   -2.1146   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7762   -0.5027   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    1.0106   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    1.5425   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094    2.1619    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    3.6103    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    1.7387    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -0.0869    2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.7749   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6398   -0.2829   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    0.8792   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495    2.4249   -3.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    3.4453   -4.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    1.6140   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539   -1.9245    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -2.9311    3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  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  1  0
 26 28  2  0
 20 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 15  6  1  0
 33 18  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 35 57  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  O   UNK     0       5.859  -2.224   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.491  -1.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.491   0.085   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.859   0.684   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.122  -6.929   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.753  -6.159   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.839  -4.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.471  -3.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.471  -2.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.753  -1.455   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.122  -2.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.122  -3.849   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.491  -4.619   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.753   0.085   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.122   0.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.122   2.395   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.753   3.165   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.753   4.705   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.471   5.475   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.898  -4.619   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.293  -4.619   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.721  -3.935   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.577  -3.935   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.004  -3.165   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.859  -3.165   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.293  -6.074   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.721  -5.389   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.577  -5.389   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.004  -4.619   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.859  -4.619   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.491   3.165   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.491   4.705   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.122   5.475   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.122   6.929   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.004  -6.074   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11    2   10   12                                                  
CONECT   12    7   11   13                                                  
CONECT   13   12                                                            
CONECT   14   10   15                                                       
CONECT   15    3   14   16                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18                                                            
CONECT   20    8   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   21   26   28                                                  
CONECT   28   27   29   35                                                  
CONECT   29   23   28   30                                                  
CONECT   30   29                                                            
CONECT   31   16   32                                                       
CONECT   32   31   33                                                       
CONECT   33   18   32   34                                                  
CONECT   34   33                                                            
CONECT   35   28                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0303788
HETATM    1  C1  UNL     1      -1.880  -3.155   2.391  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.432  -1.865   2.843  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.474  -1.283   2.020  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.780  -0.410   1.020  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.015   0.018   0.685  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.279  -0.161   1.146  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.005  -0.968   0.271  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.809  -0.295  -0.593  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.002  -1.117  -1.848  1.00  0.00           C  
HETATM   10  O4  UNL     1      -5.818  -0.470  -2.761  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.302   1.086  -0.954  1.00  0.00           C  
HETATM   12  O5  UNL     1      -5.121   1.577  -1.967  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.412   1.917   0.292  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.768   3.143   0.182  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.013   1.121   1.481  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.079   0.863   2.347  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.297   0.081   0.281  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.598  -0.278   0.528  1.00  0.00           C  
HETATM   19  O8  UNL     1       2.576   0.202  -0.185  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.865  -0.092  -0.014  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.815   0.554  -0.920  1.00  0.00           C  
HETATM   22  C14 UNL     1       6.163   0.360  -0.873  1.00  0.00           C  
HETATM   23  C15 UNL     1       6.959   1.038  -1.798  1.00  0.00           C  
HETATM   24  C16 UNL     1       6.440   1.890  -2.751  1.00  0.00           C  
HETATM   25  O9  UNL     1       7.244   2.558  -3.665  1.00  0.00           O  
HETATM   26  C17 UNL     1       5.077   2.092  -2.806  1.00  0.00           C  
HETATM   27  O10 UNL     1       4.526   2.949  -3.762  1.00  0.00           O  
HETATM   28  C18 UNL     1       4.300   1.421  -1.893  1.00  0.00           C  
HETATM   29  C19 UNL     1       4.216  -0.961   0.977  1.00  0.00           C  
HETATM   30  O11 UNL     1       5.528  -1.293   1.189  1.00  0.00           O  
HETATM   31  C20 UNL     1       3.208  -1.502   1.766  1.00  0.00           C  
HETATM   32  O12 UNL     1       3.570  -2.283   2.650  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.897  -1.168   1.551  1.00  0.00           C  
HETATM   34  C22 UNL     1       0.858  -1.674   2.301  1.00  0.00           C  
HETATM   35  O13 UNL     1       1.091  -2.548   3.314  1.00  0.00           O  
HETATM   36  H1  UNL     1      -2.968  -3.267   2.651  1.00  0.00           H  
HETATM   37  H2  UNL     1      -1.779  -3.275   1.312  1.00  0.00           H  
HETATM   38  H3  UNL     1      -1.289  -3.947   2.888  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.288  -0.729   2.095  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.822  -0.200  -0.121  1.00  0.00           H  
HETATM   41  H6  UNL     1      -4.012  -1.289  -2.317  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.397  -2.115  -1.576  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.776  -0.503  -2.496  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.248   1.011  -1.253  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.629   1.542  -2.812  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.509   2.162   0.408  1.00  0.00           H  
HETATM   47  H12 UNL     1      -3.919   3.610   1.051  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.289   1.739   2.075  1.00  0.00           H  
HETATM   49  H14 UNL     1      -5.159  -0.087   2.581  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.111   0.775  -0.523  1.00  0.00           H  
HETATM   51  H16 UNL     1       6.640  -0.283  -0.164  1.00  0.00           H  
HETATM   52  H17 UNL     1       8.022   0.879  -1.753  1.00  0.00           H  
HETATM   53  H18 UNL     1       8.249   2.425  -3.643  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.059   3.445  -4.432  1.00  0.00           H  
HETATM   55  H20 UNL     1       3.219   1.614  -1.976  1.00  0.00           H  
HETATM   56  H21 UNL     1       5.854  -1.925   1.899  1.00  0.00           H  
HETATM   57  H22 UNL     1       1.893  -2.931   3.661  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   17
CONECT    5    6
CONECT    6    7   15   39
CONECT    7    8
CONECT    8    9   11   40
CONECT    9   10   41   42
CONECT   10   43
CONECT   11   12   13   44
CONECT   12   45
CONECT   13   14   15   46
CONECT   14   47
CONECT   15   16   48
CONECT   16   49
CONECT   17   18   18   50
CONECT   18   19   33
CONECT   19   20
CONECT   20   21   29   29
CONECT   21   22   22   28
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   25   26
CONECT   25   53
CONECT   26   27   28   28
CONECT   27   54
CONECT   28   55
CONECT   29   30   31
CONECT   30   56
CONECT   31   32   32   33
CONECT   33   34   34
CONECT   34   35
CONECT   35   57
END

HMDB0303788
     RDKit          3D
Patuletin 7-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
   -1.8801   -3.1547    2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -1.8649    2.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.2825    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -0.4095    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    0.0176    0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -0.1607    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -0.9676    0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -0.2951   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -1.1174   -1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176   -0.4702   -2.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    1.0855   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    1.5774   -1.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124    1.9165    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    3.1428    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    1.1213    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    0.8626    2.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    0.0811    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.2785    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762    0.2024   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -0.0918   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.5539   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    0.3602   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    1.0384   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    1.8898   -2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2439    2.5579   -3.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    2.0915   -2.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    2.9491   -3.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    1.4212   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.9611    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278   -1.2926    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -1.5023    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -2.2833    2.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -1.1683    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -1.6740    2.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -2.5478    3.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -3.2674    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -3.2746    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -3.9467    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -0.7289    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -0.1995   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -1.2894   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973   -2.1146   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7762   -0.5027   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    1.0106   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    1.5425   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094    2.1619    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    3.6103    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    1.7387    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -0.0869    2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.7749   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6398   -0.2829   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    0.8792   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495    2.4249   -3.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    3.4453   -4.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8539   -1.9245    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -2.9311    3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 15  6  1  0
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 27 54  1  0
 28 55  1  0
 30 56  1  0
 35 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₁₃

Average Molecular Weight

494.4023

Monoisotopic Molecular Weight

494.10604079

IUPAC Name

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

Traditional Name

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C(O)=C2)C=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3

InChI Key

AFCDXKGLUDDXCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Kaurane diterpenoids

Alternative Parents

Substituents

Kaurane diterpenoid
Villanovane, atisane, trachylobane or helvifulvane diterpenoid
Atisane diterpenoid
Alkaloid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303788)

Food

Herb and spice

Herb

German camomile (FooDB: FOOD00107)

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	0.59	ALOGPS
logP	-0.27	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.47 m³·mol⁻¹	ChemAxon
Polarizability	46.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	211.077	32859911
AllCCS	[M+H-H2O]+	208.974	32859911
AllCCS	[M+Na]+	213.551	32859911
AllCCS	[M+NH4]+	213.002	32859911
AllCCS	[M-H]-	208.417	32859911
AllCCS	[M+Na-2H]-	209.255	32859911
AllCCS	[M+HCOO]-	210.329	32859911
DeepCCS	[M+H]+	205.24	30932474
DeepCCS	[M-H]-	202.845	30932474
DeepCCS	[M-2H]-	235.728	30932474
DeepCCS	[M+Na]+	211.153	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 - Patuletin 7-glucoside 10V, Positive-QTOF	splash10-001j-0009600000-b3c4c999552aada9cc42	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 7-glucoside 20V, Positive-QTOF	splash10-001i-0109000000-b0aaede17429b54a5227	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 7-glucoside 40V, Positive-QTOF	splash10-06e9-1915000000-e3ec50bba44496a7c717	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 7-glucoside 10V, Negative-QTOF	splash10-000x-1205900000-59708c8b0dbc857441c9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 7-glucoside 20V, Negative-QTOF	splash10-00lr-1219300000-6319914a4720368d583b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 7-glucoside 40V, Negative-QTOF	splash10-05o0-6389000000-c2494ef5e9680d2f2a68	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 7-glucoside 10V, Positive-QTOF	splash10-001j-0009400000-53d1bb9f3f45bae70ba3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 7-glucoside 20V, Positive-QTOF	splash10-001i-0009100000-129036e1f4cb91f633ae	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 7-glucoside 40V, Positive-QTOF	splash10-001i-0009000000-9a57877c53466fab202c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 7-glucoside 10V, Negative-QTOF	splash10-0006-0000900000-189d5071c9d3db714f54	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 7-glucoside 20V, Negative-QTOF	splash10-000x-0005900000-444090119e54a613d644	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Patuletin 7-glucoside 40V, Negative-QTOF	splash10-001i-0009100000-84d322999a46efd1b73b	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

FDB021682

KNApSAcK ID

Not Available

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

14157911

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 Patuletin 7-glucoside (HMDB0303788)

MOL for HMDB0303788 (Patuletin 7-glucoside)

3D MOL for HMDB0303788 (Patuletin 7-glucoside)

3D SDF for HMDB0303788 (Patuletin 7-glucoside)

3D-SDF for HMDB0303788 (Patuletin 7-glucoside)

PDB for HMDB0303788 (Patuletin 7-glucoside)

3D PDB for HMDB0303788 (Patuletin 7-glucoside)

SMILES for HMDB0303788 (Patuletin 7-glucoside)

INCHI for HMDB0303788 (Patuletin 7-glucoside)

Structure for HMDB0303788 (Patuletin 7-glucoside)

3D Structure for HMDB0303788 (Patuletin 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra