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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:11 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029251

Secondary Accession Numbers

HMDB29251

Metabolite Identification

Common Name

Pinotin A aglycone

Description

Pinotin A aglycone belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. Based on a literature review very few articles have been published on Pinotin A aglycone.

Structure

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

  Mrv0541 02241221502D          

 34 38  0  0  0  0            999 V2000
    1.7089   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.5303    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.1379   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    0.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -5.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -5.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -6.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522   -5.8930    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
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 19  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 20  1  0  0  0  0
  9 26  1  0  0  0  0
 18 27  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0029251
     RDKit          3D
Pinotin A aglycone
 53 57  0  0  0  0  0  0  0  0999 V2000
    6.3063   -1.9765   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420   -0.9955    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -0.3103    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -0.6075    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    0.0857    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -0.2885    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -1.2277   -0.7699 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.7626   -1.6373   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -2.6187   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -3.0294   -3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -4.0063   -4.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -2.4788   -3.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -1.4914   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -1.1073   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.1386   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.2967    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    1.2556    1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    0.4304   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    0.0601   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.6560   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    1.6246    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266    2.1313    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667    1.6862   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2582    2.2016   -0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840    0.7104   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7435    0.2579   -2.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    0.2127   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -0.9219   -1.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.0455    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    1.3564    2.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.3113    3.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    3.1277    4.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    0.6693    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3865    0.9276    2.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   -2.5070   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585   -1.5122   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -2.7858    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -1.3786   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -3.0332   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -4.9734   -3.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -2.7973   -3.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    1.7276    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    1.1887    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    2.0001    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924    2.8934    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9759    1.8361   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482   -0.4609   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -0.5536   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    1.5927    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    2.7992    5.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    3.1242    3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    4.2005    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164    0.4283    2.6321 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 19 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 33  3  1  0
 16  6  1  0
 27 20  1  0
 14  8  1  0
 28 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 32 50  1  0
 32 51  1  0
 32 52  1  0
 34 53  1  0
M  CHG  1   7   1
M  END

  Mrv0541 02241221502D          

 34 38  0  0  0  0            999 V2000
    1.7089   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.5303    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.1379   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    0.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -5.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -5.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -6.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522   -5.8930    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
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 19  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 20  1  0  0  0  0
  9 26  1  0  0  0  0
 18 27  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0029251

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C1=CC=C(O)C(O)=C1)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H18O9/c1-31-20-6-12(7-21(32-2)24(20)30)25-23(29)14-10-17(11-3-4-15(27)16(28)5-11)33-18-8-13(26)9-19(34-25)22(14)18/h3-10H,1-2H3,(H4-,26,27,28,29,30)/p+1

> <INCHI_KEY>
WFTCHKAQOPLTQR-UHFFFAOYSA-O

> <FORMULA>
C25H19O9

> <MOLECULAR_WEIGHT>
463.413

> <EXACT_MASS>
463.102907206

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.46885067598078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3,4-dihydroxyphenyl)-4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.6515999999999993

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.890620291693912

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.530674208935477

> <JCHEM_PKA_STRONGEST_BASIC>
-4.61217175622717

> <JCHEM_POLAR_SURFACE_AREA>
141.98000000000002

> <JCHEM_REFRACTIVITY>
132.5885

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3,4-dihydroxyphenyl)-4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029251
     RDKit          3D
Pinotin A aglycone
 53 57  0  0  0  0  0  0  0  0999 V2000
    6.3063   -1.9765   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420   -0.9955    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -0.3103    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -0.6075    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    0.0857    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -0.2885    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -1.2277   -0.7699 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.7626   -1.6373   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -2.6187   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -3.0294   -3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -4.0063   -4.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -2.4788   -3.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -1.4914   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -1.1073   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.1386   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.2967    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    1.2556    1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    0.4304   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    0.0601   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.6560   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    1.6246    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266    2.1313    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667    1.6862   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2582    2.2016   -0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840    0.7104   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7435    0.2579   -2.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    0.2127   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -0.9219   -1.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.0455    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    1.3564    2.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.3113    3.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    3.1277    4.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    0.6693    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3865    0.9276    2.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   -2.5070   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585   -1.5122   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -2.7858    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -1.3786   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -3.0332   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -4.9734   -3.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -2.7973   -3.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    1.7276    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    1.1887    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    2.0001    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924    2.8934    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9759    1.8361   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482   -0.4609   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -0.5536   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    1.5927    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    2.7992    5.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    3.1242    3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    4.2005    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164    0.4283    2.6321 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 19 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 33  3  1  0
 16  6  1  0
 27 20  1  0
 14  8  1  0
 28 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 32 50  1  0
 32 51  1  0
 32 52  1  0
 34 53  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.190  -0.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.856  -1.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.856  -3.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.190  -4.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.524  -3.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.524  -1.760   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.857  -0.990   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       5.857  -4.070   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.191  -3.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.191  -1.760   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.525  -0.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.858   1.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.525   0.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.858  -1.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.192  -0.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.192   0.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.190  -5.610   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.524  -6.380   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.857  -5.610   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.523  -0.990   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.858   2.860   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.526   1.320   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.526  -1.760   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.192   3.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.859  -0.990   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.525  -4.070   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.524  -7.920   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.190  -8.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.190 -10.230   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.523 -11.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.857 -10.230   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.857  -8.690   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.523 -12.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.191 -11.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    6    8    4                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    9   19    5                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   21                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   12   22                                                  
CONECT   17    4   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19    8   18                                                       
CONECT   20    2                                                            
CONECT   21   12   24                                                       
CONECT   22   16                                                            
CONECT   23   15   25                                                       
CONECT   24   21                                                            
CONECT   25   23                                                            
CONECT   26    9                                                            
CONECT   27   18   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27                                                       
CONECT   33   30                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0029251
HETATM    1  C1  UNL     1       6.306  -1.976  -0.050  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.342  -0.996   0.938  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.165  -0.310   1.258  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.000  -0.608   0.599  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.833   0.086   0.930  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.652  -0.289   0.179  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.752  -1.228  -0.770  1.00  0.00           O1+
HETATM    8  C6  UNL     1       0.763  -1.637  -1.499  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.918  -2.619  -2.475  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.157  -3.029  -3.231  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.059  -4.006  -4.185  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.406  -2.479  -3.038  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.584  -1.491  -2.063  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.492  -1.107  -1.329  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.642  -0.139  -0.364  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.427   0.297   0.416  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.207   1.256   1.350  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.976   0.430  -0.178  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.028   0.060  -0.885  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.334   0.656  -0.661  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.624   1.625   0.261  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.927   2.131   0.395  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.967   1.686  -0.386  1.00  0.00           C  
HETATM   24  O5  UNL     1      -8.258   2.202  -0.240  1.00  0.00           O  
HETATM   25  C20 UNL     1      -6.684   0.710  -1.318  1.00  0.00           C  
HETATM   26  O6  UNL     1      -7.743   0.258  -2.113  1.00  0.00           O  
HETATM   27  C21 UNL     1      -5.409   0.213  -1.451  1.00  0.00           C  
HETATM   28  O7  UNL     1      -2.829  -0.922  -1.848  1.00  0.00           O  
HETATM   29  C22 UNL     1       2.857   1.045   1.895  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.050   1.356   2.576  1.00  0.00           C  
HETATM   31  O8  UNL     1       4.125   2.311   3.553  1.00  0.00           O  
HETATM   32  C24 UNL     1       3.124   3.128   4.055  1.00  0.00           C  
HETATM   33  C25 UNL     1       5.193   0.669   2.245  1.00  0.00           C  
HETATM   34  O9  UNL     1       6.386   0.928   2.873  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.273  -2.507  -0.133  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.059  -1.512  -1.042  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.556  -2.786   0.165  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.972  -1.379  -0.178  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.914  -3.033  -2.604  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.062  -4.973  -3.867  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.259  -2.797  -3.631  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.610   1.728   1.593  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.090   1.189   0.579  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.832   2.000   0.894  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.092   2.893   1.139  1.00  0.00           H  
HETATM   46  H12 UNL     1      -8.976   1.836  -0.839  1.00  0.00           H  
HETATM   47  H13 UNL     1      -7.548  -0.461  -2.804  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.199  -0.554  -2.187  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.978   1.593   2.166  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.930   2.799   5.117  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.190   3.124   3.462  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.479   4.201   4.096  1.00  0.00           H  
HETATM   53  H19 UNL     1       7.216   0.428   2.632  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   29   29
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   39
CONECT   10   11   12   12
CONECT   11   40
CONECT   12   13   41
CONECT   13   14   14   28
CONECT   14   15
CONECT   15   16   16   18
CONECT   16   17
CONECT   17   42
CONECT   18   19   19   43
CONECT   19   20   28
CONECT   20   21   21   27
CONECT   21   22   44
CONECT   22   23   23   45
CONECT   23   24   25
CONECT   24   46
CONECT   25   26   27   27
CONECT   26   47
CONECT   27   48
CONECT   29   30   49
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   50   51   52
CONECT   33   34
CONECT   34   53
END

HMDB0029251
     RDKit          3D
Pinotin A aglycone
 53 57  0  0  0  0  0  0  0  0999 V2000
    6.3063   -1.9765   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420   -0.9955    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -0.3103    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -0.6075    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    0.0857    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -0.2885    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -1.2277   -0.7699 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.7626   -1.6373   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -2.6187   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -3.0294   -3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -4.0063   -4.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -2.4788   -3.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -1.4914   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -1.1073   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.1386   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.2967    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    1.2556    1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    0.4304   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    0.0601   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.6560   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    1.6246    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266    2.1313    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667    1.6862   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2582    2.2016   -0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840    0.7104   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7435    0.2579   -2.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    0.2127   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -0.9219   -1.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.0455    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    1.3564    2.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.3113    3.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    3.1277    4.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    0.6693    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3865    0.9276    2.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   -2.5070   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585   -1.5122   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -2.7858    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -1.3786   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -3.0332   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -4.9734   -3.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -2.7973   -3.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    1.7276    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    1.1887    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    2.0001    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924    2.8934    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9759    1.8361   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482   -0.4609   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -0.5536   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    1.5927    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    2.7992    5.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    3.1242    3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    4.2005    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164    0.4283    2.6321 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 19 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 33  3  1  0
 16  6  1  0
 27 20  1  0
 14  8  1  0
 28 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 32 50  1  0
 32 51  1  0
 32 52  1  0
 34 53  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₁₉O₉

Average Molecular Weight

463.413

Monoisotopic Molecular Weight

463.102907206

IUPAC Name

7-(3,4-dihydroxyphenyl)-4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

Traditional Name

7-(3,4-dihydroxyphenyl)-4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C1=CC=C(O)C(O)=C1)=CC(O)=C2

InChI Identifier

InChI=1S/C25H18O9/c1-31-20-6-12(7-21(32-2)24(20)30)25-23(29)14-10-17(11-3-4-15(27)16(28)5-11)33-18-8-13(26)9-19(34-25)22(14)18/h3-10H,1-2H3,(H4-,26,27,28,29,30)/p+1

InChI Key

WFTCHKAQOPLTQR-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3'-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Benzopyran
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Catechol
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029251)
Cell membrane (HMDB: HMDB0029251)

Source

Endogenous

Endogenous (HMDB: HMDB0029251)

Plant

Plant (HMDB: HMDB0029251)

Exogenous

Food

Food (HMDB: HMDB0029251)

Exogenous (HMDB: HMDB0029251)

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
Water Solubility	0.0067 g/L	ALOGPS
logP	4	ALOGPS
logP	3.65	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.53	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.59 m³·mol⁻¹	ChemAxon
Polarizability	47.47 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	210.875	31661259
DarkChem	[M-H]-	208.996	31661259
DeepCCS	[M+H]+	203.743	30932474
DeepCCS	[M-H]-	201.348	30932474
DeepCCS	[M-2H]-	234.231	30932474
DeepCCS	[M+Na]+	209.656	30932474
AllCCS	[M+H]+	210.2	32859911
AllCCS	[M+H-H2O]+	207.7	32859911
AllCCS	[M+NH4]+	212.5	32859911
AllCCS	[M+Na]+	213.2	32859911
AllCCS	[M-H]-	205.5	32859911
AllCCS	[M+Na-2H]-	205.4	32859911
AllCCS	[M+HCOO]-	205.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pinotin A aglycone	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C1=CC=C(O)C(O)=C1)=CC(O)=C2	6702.8	Standard polar	33892256
Pinotin A aglycone	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C1=CC=C(O)C(O)=C1)=CC(O)=C2	4324.2	Standard non polar	33892256
Pinotin A aglycone	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C1=CC=C(O)C(O)=C1)=CC(O)=C2	4750.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pinotin A aglycone,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4554.1	Semi standard non polar	33892256
Pinotin A aglycone,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O	4636.0	Semi standard non polar	33892256
Pinotin A aglycone,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O	4700.8	Semi standard non polar	33892256
Pinotin A aglycone,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O	4670.3	Semi standard non polar	33892256
Pinotin A aglycone,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O	4709.6	Semi standard non polar	33892256
Pinotin A aglycone,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4382.4	Semi standard non polar	33892256
Pinotin A aglycone,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O	4454.3	Semi standard non polar	33892256
Pinotin A aglycone,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4377.9	Semi standard non polar	33892256
Pinotin A aglycone,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4405.4	Semi standard non polar	33892256
Pinotin A aglycone,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4362.6	Semi standard non polar	33892256
Pinotin A aglycone,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O	4440.2	Semi standard non polar	33892256
Pinotin A aglycone,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O	4433.6	Semi standard non polar	33892256
Pinotin A aglycone,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O	4401.1	Semi standard non polar	33892256
Pinotin A aglycone,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O	4509.1	Semi standard non polar	33892256
Pinotin A aglycone,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O	4397.5	Semi standard non polar	33892256
Pinotin A aglycone,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4255.8	Semi standard non polar	33892256
Pinotin A aglycone,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O	4282.7	Semi standard non polar	33892256
Pinotin A aglycone,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4319.2	Semi standard non polar	33892256
Pinotin A aglycone,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4272.0	Semi standard non polar	33892256
Pinotin A aglycone,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4241.4	Semi standard non polar	33892256
Pinotin A aglycone,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4224.8	Semi standard non polar	33892256
Pinotin A aglycone,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4245.4	Semi standard non polar	33892256
Pinotin A aglycone,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O	4336.7	Semi standard non polar	33892256
Pinotin A aglycone,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O	4283.8	Semi standard non polar	33892256
Pinotin A aglycone,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O	4236.2	Semi standard non polar	33892256
Pinotin A aglycone,4TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4235.1	Semi standard non polar	33892256
Pinotin A aglycone,4TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4191.3	Semi standard non polar	33892256
Pinotin A aglycone,4TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4214.1	Semi standard non polar	33892256
Pinotin A aglycone,4TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4157.7	Semi standard non polar	33892256
Pinotin A aglycone,4TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O	4208.8	Semi standard non polar	33892256
Pinotin A aglycone,5TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4175.5	Semi standard non polar	33892256
Pinotin A aglycone,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4884.8	Semi standard non polar	33892256
Pinotin A aglycone,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O	4971.4	Semi standard non polar	33892256
Pinotin A aglycone,1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O	5021.8	Semi standard non polar	33892256
Pinotin A aglycone,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O	4960.6	Semi standard non polar	33892256
Pinotin A aglycone,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O	5009.5	Semi standard non polar	33892256
Pinotin A aglycone,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5004.9	Semi standard non polar	33892256
Pinotin A aglycone,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O	5036.8	Semi standard non polar	33892256
Pinotin A aglycone,2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4975.4	Semi standard non polar	33892256
Pinotin A aglycone,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4994.2	Semi standard non polar	33892256
Pinotin A aglycone,2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4949.0	Semi standard non polar	33892256
Pinotin A aglycone,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O	5021.6	Semi standard non polar	33892256
Pinotin A aglycone,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O	5010.5	Semi standard non polar	33892256
Pinotin A aglycone,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O	4959.1	Semi standard non polar	33892256
Pinotin A aglycone,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O	5069.7	Semi standard non polar	33892256
Pinotin A aglycone,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O	4995.1	Semi standard non polar	33892256
Pinotin A aglycone,3TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5030.4	Semi standard non polar	33892256
Pinotin A aglycone,3TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O	5086.1	Semi standard non polar	33892256
Pinotin A aglycone,3TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5112.7	Semi standard non polar	33892256
Pinotin A aglycone,3TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5054.9	Semi standard non polar	33892256
Pinotin A aglycone,3TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5033.8	Semi standard non polar	33892256
Pinotin A aglycone,3TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4974.6	Semi standard non polar	33892256
Pinotin A aglycone,3TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5023.7	Semi standard non polar	33892256
Pinotin A aglycone,3TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O	5123.2	Semi standard non polar	33892256
Pinotin A aglycone,3TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O	5058.6	Semi standard non polar	33892256
Pinotin A aglycone,3TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O	5014.3	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 - Pinotin A aglycone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0101900000-93cc84566fe59e24ade7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinotin A aglycone GC-MS (3 TMS) - 70eV, Positive	splash10-08fr-2100029000-dacb86ecd5da46986898	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinotin A aglycone 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 - Pinotin A aglycone 10V, Positive-QTOF	splash10-03di-0000900000-8077aad6ae81d8e7419a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinotin A aglycone 20V, Positive-QTOF	splash10-0bt9-0000900000-a75a69e2d1f2c3e82502	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinotin A aglycone 40V, Positive-QTOF	splash10-014i-0122900000-028e45fc34e00d871dad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinotin A aglycone 10V, Negative-QTOF	splash10-03di-0000900000-da621a7d7af54ebe2bb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinotin A aglycone 20V, Negative-QTOF	splash10-03di-0000900000-a1def1967dfd01cd926c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinotin A aglycone 40V, Negative-QTOF	splash10-07vu-2002900000-e40dc56b91b6c8118708	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinotin A aglycone 10V, Positive-QTOF	splash10-03di-0000900000-ceca6d3743c8793895a1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinotin A aglycone 20V, Positive-QTOF	splash10-03di-0001900000-e38549fe0b45f1f2d67b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinotin A aglycone 40V, Positive-QTOF	splash10-01qa-0015900000-cfef4ddf702aa5c2f6a1	2021-09-25	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

101

FooDB ID

FDB000081

KNApSAcK ID

Not Available

Chemspider ID

30776747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Pinotin A aglycone → 6,11-dihydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Pinotin A aglycone → 3-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxyphenyl}-6,11-dihydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium	details
Pinotin A aglycone → 6-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-(3,4-dihydroxyphenyl)-11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium	details
Pinotin A aglycone → 11-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-(3,4-dihydroxyphenyl)-6-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium	details
Pinotin A aglycone → 3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-6,11-dihydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium	details
Pinotin A aglycone → 7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dimethoxyphenyl}-3-(3,4-dihydroxyphenyl)-6,11-dihydroxy-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Pinotin A aglycone → 6,11-dihydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-[4-hydroxy-3-(sulfooxy)phenyl]-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium	details

Showing metabocard for Pinotin A aglycone (HMDB0029251)

MOL for HMDB0029251 (Pinotin A aglycone)

3D MOL for HMDB0029251 (Pinotin A aglycone)

3D SDF for HMDB0029251 (Pinotin A aglycone)

3D-SDF for HMDB0029251 (Pinotin A aglycone)

PDB for HMDB0029251 (Pinotin A aglycone)

3D PDB for HMDB0029251 (Pinotin A aglycone)

SMILES for HMDB0029251 (Pinotin A aglycone)

INCHI for HMDB0029251 (Pinotin A aglycone)

Structure for HMDB0029251 (Pinotin A aglycone)

3D Structure for HMDB0029251 (Pinotin A aglycone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions