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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:42:47 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038398

Secondary Accession Numbers

HMDB38398

Metabolite Identification

Common Name

Gancaonin P

Description

Gancaonin P belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Thus, gancaonin p is considered to be a flavonoid. Gancaonin P has been detected, but not quantified in, herbs and spices. This could make gancaonin p a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gancaonin P.

Structure

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


  Mrv0541 05061310252D          

 27 29  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
   -3.5724   -1.2375    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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    0.8250    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
   -2.8579   -1.6500    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
    4.2868    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
    3.5724    1.2375    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
    0.0000   -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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0038398
     RDKit          3D
Gancaonin P
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.6364   -1.4480   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5616   -0.6009    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845   -0.8631    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722    0.3737    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    0.6080   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    0.4425   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -0.0357    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.3954    1.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -0.1626    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    0.1707    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    0.0204    0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    0.3124   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    0.1108    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    0.3417   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4064    0.1315   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675   -0.3178    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8419   -0.5291    1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -0.5688    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910   -1.0226    3.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -0.3511    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    0.7968   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.1457   -2.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    0.9740   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4158   -3.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    0.6577   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    0.7998   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.2665   -2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -1.9747   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.1648   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -0.7771   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132   -1.7673    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.9649    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -0.0007    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    0.9895    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.0244   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.7024   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.7432    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -0.5411    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    0.6924   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564    0.3301   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6502   -0.3602    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5969   -1.1922    3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -0.5453    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    1.5006   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    1.5646   -3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26  6  1  0
 25 10  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 27 45  1  0
M  END


  Mrv0541 05061310252D          

 27 29  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
   -3.5724   -1.2375    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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    0.8250    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
   -2.8579   -1.6500    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
    4.2868    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
    3.5724    1.2375    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
    0.0000   -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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038398

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15-16(17(11)24)18(25)19(26)20(27-15)10-4-6-12(21)14(23)7-10/h3-4,6-8,21-24,26H,5H2,1-2H3

> <INCHI_KEY>
OCIIFJFJVOTFTN-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.303987596675206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.884866463333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.354752495698776

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.2582211881907455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8491197804439023

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
101.10499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancaonin P

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038398
     RDKit          3D
Gancaonin P
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.6364   -1.4480   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5616   -0.6009    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845   -0.8631    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722    0.3737    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    0.6080   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    0.4425   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -0.0357    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.3954    1.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -0.1626    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    0.1707    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    0.0204    0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    0.3124   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    0.1108    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    0.3417   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4064    0.1315   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675   -0.3178    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8419   -0.5291    1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -0.5688    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910   -1.0226    3.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -0.3511    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    0.7968   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.1457   -2.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    0.9740   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4158   -3.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    0.6577   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    0.7998   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.2665   -2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -1.9747   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.1648   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -0.7771   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132   -1.7673    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.9649    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -0.0007    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    0.9895    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.0244   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.7024   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.7432    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -0.5411    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    0.6924   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564    0.3301   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6502   -0.3602    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5969   -1.1922    3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -0.5453    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    1.5006   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    1.5646   -3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26  6  1  0
 25 10  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 27 45  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      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    5    9                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   12                                                       
CONECT    7   10   14                                                       
CONECT    8   13   15                                                       
CONECT    9    1    2    3                                                  
CONECT   10    4    7   20                                                  
CONECT   11    5   13   17                                                  
CONECT   12    6   14   21                                                  
CONECT   13    8   11   22                                                  
CONECT   14    7   12   23                                                  
CONECT   15    8   16   27                                                  
CONECT   16   15   17   18                                                  
CONECT   17   11   16   24                                                  
CONECT   18   16   19   25                                                  
CONECT   19   18   20   26                                                  
CONECT   20   10   19   27                                                  
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0038398
HETATM    1  C1  UNL     1       5.636  -1.448  -0.818  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.562  -0.601   0.401  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.484  -0.863   1.553  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.672   0.374   0.446  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.772   0.608  -0.703  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.337   0.442  -0.390  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.933  -0.036   0.817  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.866  -0.395   1.810  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.586  -0.163   1.050  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.401   0.171   0.118  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.657   0.020   0.416  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.659   0.312  -0.413  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.020   0.111   0.013  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.110   0.342  -0.751  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.406   0.131  -0.266  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.567  -0.318   1.008  1.00  0.00           C  
HETATM   17  O3  UNL     1      -7.842  -0.529   1.497  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.499  -0.569   1.827  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.691  -1.023   3.112  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.247  -0.351   1.318  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.300   0.797  -1.640  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.214   1.146  -2.607  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.953   0.974  -2.001  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.657   1.416  -3.123  1.00  0.00           O  
HETATM   25  C19 UNL     1       0.048   0.658  -1.110  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.393   0.800  -1.382  1.00  0.00           C  
HETATM   27  O7  UNL     1       1.844   1.266  -2.556  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.684  -1.975  -1.041  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.468  -2.165  -0.693  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.946  -0.777  -1.670  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.213  -1.767   2.115  1.00  0.00           H  
HETATM   32  H5  UNL     1       7.506  -0.965   1.117  1.00  0.00           H  
HETATM   33  H6  UNL     1       6.440  -0.001   2.225  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.630   0.990   1.329  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.074   0.024  -1.599  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.885   1.702  -0.966  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.504  -0.743   2.684  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.252  -0.541   2.006  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.047   0.692  -1.761  1.00  0.00           H  
HETATM   40  H13 UNL     1      -7.256   0.330  -0.916  1.00  0.00           H  
HETATM   41  H14 UNL     1      -8.650  -0.360   0.938  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.597  -1.192   3.518  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.391  -0.545   1.954  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.980   1.501  -3.511  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.410   1.565  -3.356  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    4
CONECT    3   31   32   33
CONECT    4    5   34
CONECT    5    6   35   36
CONECT    6    7    7   26
CONECT    7    8    9
CONECT    8   37
CONECT    9   10   10   38
CONECT   10   11   25
CONECT   11   12
CONECT   12   13   21   21
CONECT   13   14   14   20
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   18
CONECT   17   41
CONECT   18   19   20   20
CONECT   19   42
CONECT   20   43
CONECT   21   22   23
CONECT   22   44
CONECT   23   24   24   25
CONECT   25   26   26
CONECT   26   27
CONECT   27   45
END

HMDB0038398
     RDKit          3D
Gancaonin P
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.6364   -1.4480   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5616   -0.6009    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845   -0.8631    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722    0.3737    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    0.6080   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    0.4425   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -0.0357    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.3954    1.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -0.1626    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    0.1707    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    0.0204    0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    0.3124   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    0.1108    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    0.3417   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4064    0.1315   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675   -0.3178    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8419   -0.5291    1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -0.5688    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910   -1.0226    3.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -0.3511    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    0.7968   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.1457   -2.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    0.9740   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4158   -3.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    0.6577   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    0.7998   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.2665   -2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -1.9747   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.1648   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -0.7771   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132   -1.7673    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.9649    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -0.0007    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    0.9895    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.0244   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.7024   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.7432    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -0.5411    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    0.6924   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564    0.3301   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6502   -0.3602    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5969   -1.1922    3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -0.5453    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    1.5006   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    1.5646   -3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26  6  1  0
 25 10  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one	HMDB
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₂₀H₁₈O₇

Average Molecular Weight

370.3527

Monoisotopic Molecular Weight

370.10525293

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

gancaonin P

CAS Registry Number

129145-54-6

SMILES

CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15-16(17(11)24)18(25)19(26)20(27-15)10-4-6-12(21)14(23)7-10/h3-4,6-8,21-24,26H,5H2,1-2H3

InChI Key

OCIIFJFJVOTFTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

6-prenylated flavones

Alternative Parents

Substituents

6-prenylated flavone
3-hydroxyflavone
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112285 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038398)

Cellular substructure

Membrane (HMDB: HMDB0038398)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038398)

Source

Exogenous

Food

Food (HMDB: HMDB0038398)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038398)

Not Available

Nutrient (HMDB: HMDB0038398)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	238 - 240 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	9.46 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	0.036 g/L	ALOGPS
logP	2.75	ALOGPS
logP	3.88	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.26	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.1 m³·mol⁻¹	ChemAxon
Polarizability	38.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	183.485	30932474
DeepCCS	[M-H]-	181.127	30932474
DeepCCS	[M-2H]-	215.259	30932474
DeepCCS	[M+Na]+	190.408	30932474
AllCCS	[M+H]+	188.7	32859911
AllCCS	[M+H-H2O]+	185.6	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.4	32859911
AllCCS	[M-H]-	184.6	32859911
AllCCS	[M+Na-2H]-	184.2	32859911
AllCCS	[M+HCOO]-	183.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin P	CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O	5548.6	Standard polar	33892256
Gancaonin P	CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O	3457.6	Standard non polar	33892256
Gancaonin P	CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O	3603.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gancaonin P,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3538.5	Semi standard non polar	33892256
Gancaonin P,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3547.4	Semi standard non polar	33892256
Gancaonin P,1TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(O)C(=O)C2=C1O	3617.1	Semi standard non polar	33892256
Gancaonin P,1TMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(O)C(=O)C2=C1O	3637.3	Semi standard non polar	33892256
Gancaonin P,1TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O	3611.8	Semi standard non polar	33892256
Gancaonin P,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3418.4	Semi standard non polar	33892256
Gancaonin P,2TMS,isomer #10	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(O)C(=O)C2=C1O	3498.0	Semi standard non polar	33892256
Gancaonin P,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3445.5	Semi standard non polar	33892256
Gancaonin P,2TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3420.3	Semi standard non polar	33892256
Gancaonin P,2TMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3376.1	Semi standard non polar	33892256
Gancaonin P,2TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3421.9	Semi standard non polar	33892256
Gancaonin P,2TMS,isomer #6	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3454.7	Semi standard non polar	33892256
Gancaonin P,2TMS,isomer #7	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3431.8	Semi standard non polar	33892256
Gancaonin P,2TMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(O)C(=O)C2=C1O	3470.1	Semi standard non polar	33892256
Gancaonin P,2TMS,isomer #9	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(O)C(=O)C2=C1O	3495.9	Semi standard non polar	33892256
Gancaonin P,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3382.2	Semi standard non polar	33892256
Gancaonin P,3TMS,isomer #10	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(O)C(=O)C2=C1O	3379.1	Semi standard non polar	33892256
Gancaonin P,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3362.9	Semi standard non polar	33892256
Gancaonin P,3TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3295.6	Semi standard non polar	33892256
Gancaonin P,3TMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3336.6	Semi standard non polar	33892256
Gancaonin P,3TMS,isomer #5	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3331.8	Semi standard non polar	33892256
Gancaonin P,3TMS,isomer #6	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3310.3	Semi standard non polar	33892256
Gancaonin P,3TMS,isomer #7	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3358.3	Semi standard non polar	33892256
Gancaonin P,3TMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3335.0	Semi standard non polar	33892256
Gancaonin P,3TMS,isomer #9	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3384.7	Semi standard non polar	33892256
Gancaonin P,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C	3354.1	Semi standard non polar	33892256
Gancaonin P,4TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3364.6	Semi standard non polar	33892256
Gancaonin P,4TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3356.6	Semi standard non polar	33892256
Gancaonin P,4TMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3305.1	Semi standard non polar	33892256
Gancaonin P,4TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O	3332.6	Semi standard non polar	33892256
Gancaonin P,5TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3365.9	Semi standard non polar	33892256
Gancaonin P,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3827.2	Semi standard non polar	33892256
Gancaonin P,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	3838.9	Semi standard non polar	33892256
Gancaonin P,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O)C(=O)C2=C1O	3861.3	Semi standard non polar	33892256
Gancaonin P,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(O)C(=O)C2=C1O	3886.5	Semi standard non polar	33892256
Gancaonin P,1TBDMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O	3870.5	Semi standard non polar	33892256
Gancaonin P,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3954.9	Semi standard non polar	33892256
Gancaonin P,2TBDMS,isomer #10	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(O)C(=O)C2=C1O	4020.4	Semi standard non polar	33892256
Gancaonin P,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3978.4	Semi standard non polar	33892256
Gancaonin P,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3934.2	Semi standard non polar	33892256
Gancaonin P,2TBDMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3932.5	Semi standard non polar	33892256
Gancaonin P,2TBDMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	3969.3	Semi standard non polar	33892256
Gancaonin P,2TBDMS,isomer #6	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4008.4	Semi standard non polar	33892256
Gancaonin P,2TBDMS,isomer #7	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	3974.0	Semi standard non polar	33892256
Gancaonin P,2TBDMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O)C(=O)C2=C1O	3972.3	Semi standard non polar	33892256
Gancaonin P,2TBDMS,isomer #9	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O)C(=O)C2=C1O	4004.9	Semi standard non polar	33892256
Gancaonin P,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4179.5	Semi standard non polar	33892256
Gancaonin P,3TBDMS,isomer #10	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O)C(=O)C2=C1O	4150.7	Semi standard non polar	33892256
Gancaonin P,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4129.8	Semi standard non polar	33892256
Gancaonin P,3TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4049.9	Semi standard non polar	33892256
Gancaonin P,3TBDMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4094.5	Semi standard non polar	33892256
Gancaonin P,3TBDMS,isomer #5	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4095.1	Semi standard non polar	33892256
Gancaonin P,3TBDMS,isomer #6	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4044.8	Semi standard non polar	33892256
Gancaonin P,3TBDMS,isomer #7	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4157.4	Semi standard non polar	33892256
Gancaonin P,3TBDMS,isomer #8	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4107.7	Semi standard non polar	33892256
Gancaonin P,3TBDMS,isomer #9	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4143.9	Semi standard non polar	33892256
Gancaonin P,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4289.5	Semi standard non polar	33892256
Gancaonin P,4TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4277.5	Semi standard non polar	33892256
Gancaonin P,4TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4229.9	Semi standard non polar	33892256
Gancaonin P,4TBDMS,isomer #4	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4180.7	Semi standard non polar	33892256
Gancaonin P,4TBDMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4268.5	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 - Gancaonin P GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2019000000-2aed7e3e06fa5a5fc2ce	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin P GC-MS (4 TMS) - 70eV, Positive	splash10-0006-1000039000-2589a22e3b7c9d4388c0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gancaonin P GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Gancaonin P 10V, Positive-QTOF	splash10-00di-0009000000-4808faae8ade875ebe9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin P 20V, Positive-QTOF	splash10-01b9-2119000000-397b093b4342976d47f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin P 40V, Positive-QTOF	splash10-00xr-5911000000-e7a71379d03f23a923cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin P 10V, Negative-QTOF	splash10-014i-0009000000-dc4af37866c3d2a5ec0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin P 20V, Negative-QTOF	splash10-014i-0219000000-a4c1b19c12d84e7678d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin P 40V, Negative-QTOF	splash10-0pdl-1911000000-193af4f9c45fcad18b3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin P 10V, Positive-QTOF	splash10-00di-0009000000-4174ee4a4997ad682cb2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin P 20V, Positive-QTOF	splash10-00di-0009000000-d60c3e7885e4b1d69685	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin P 40V, Positive-QTOF	splash10-00di-2194000000-851930390eb8cff83d91	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin P 10V, Negative-QTOF	splash10-014i-0009000000-a513ae5853785381b7a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin P 20V, Negative-QTOF	splash10-014i-0049000000-9e7837928a634da50ea3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gancaonin P 40V, Negative-QTOF	splash10-06di-2694000000-0d47da2669de542a1101	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB017749

KNApSAcK ID

C00005012

Chemspider ID

4587694

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5481966

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1867981

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 Gancaonin P (HMDB0038398)

MOL for HMDB0038398 (Gancaonin P)

3D MOL for HMDB0038398 (Gancaonin P)

3D SDF for HMDB0038398 (Gancaonin P)

3D-SDF for HMDB0038398 (Gancaonin P)

PDB for HMDB0038398 (Gancaonin P)

3D PDB for HMDB0038398 (Gancaonin P)

SMILES for HMDB0038398 (Gancaonin P)

INCHI for HMDB0038398 (Gancaonin P)

Structure for HMDB0038398 (Gancaonin P)

3D Structure for HMDB0038398 (Gancaonin P)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra