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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:04:06 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038730

Secondary Accession Numbers

HMDB38730

Metabolite Identification

Common Name

5-O-p-Coumaroylnigrumin

Description

5-O-p-Coumaroylnigrumin belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 5-O-p-Coumaroylnigrumin has been detected, but not quantified in, fruits. This could make 5-O-p-coumaroylnigrumin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 5-O-p-Coumaroylnigrumin.

Structure

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

  Mrv0541 05061310362D          

 30 31  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    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
   -3.5724   -0.4125    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
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   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
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  8  7  1  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  3  0  0  0  0
 22 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  8  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 16  1  0  0  0  0
 30 15  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

HMDB0038730
     RDKit          3D
5-O-p-Coumaroylnigrumin
 53 54  0  0  0  0  0  0  0  0999 V2000
    0.6357    2.5043    2.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    1.6165    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    0.4871    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.6136    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -0.4506   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.8021   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082    0.2961   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534    0.6806    0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.3510    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305    0.2661    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086    1.0282    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340   -1.2922   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057   -1.9339    0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416   -0.5686   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377    0.3991   -1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    0.0300   -2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    1.2549   -2.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.7689    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -0.5629    0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -0.1180   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    0.1122   -1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    0.0872   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899   -0.1551    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286    0.0137    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    0.4515   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384    0.5982   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1205    0.3079    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    0.4470    0.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -0.1318    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606   -0.2681    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.6150    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.0132   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -1.3377   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    1.1412   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826   -0.9662    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    0.8975    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403   -0.5419    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9029    0.7527    3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -2.1008   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400   -2.8109   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0723   -1.2766   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125    1.3106   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -0.6307   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    1.9786   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.6414    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -1.0047    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    0.4311   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -0.5027    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.6913   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274    0.9430   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601    0.2389    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0807   -0.3748    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -0.6157    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 16  7  1  0
 30 24  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END

  Mrv0541 05061310362D          

 30 31  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    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
   -3.5724   -0.4125    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
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   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
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  8  7  1  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  3  0  0  0  0
 22 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  8  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 16  1  0  0  0  0
 30 15  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038730

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC\C=C(/COC(=O)\C=C\C2=CC=C(O)C=C2)C#N)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO9/c21-9-13(11-29-16(24)6-3-12-1-4-14(23)5-2-12)7-8-28-20-19(27)18(26)17(25)15(10-22)30-20/h1-7,15,17-20,22-23,25-27H,8,10-11H2/b6-3+,13-7-

> <INCHI_KEY>
CUXBICPZQSXIEU-RJFXKCBKSA-N

> <FORMULA>
C20H23NO9

> <MOLECULAR_WEIGHT>
421.3979

> <EXACT_MASS>
421.137281339

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07983837568411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-cyano-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.06230425266666651

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211123695480392

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397934542861899

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835511481617

> <JCHEM_POLAR_SURFACE_AREA>
169.69999999999996

> <JCHEM_REFRACTIVITY>
103.8126

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-cyano-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038730
     RDKit          3D
5-O-p-Coumaroylnigrumin
 53 54  0  0  0  0  0  0  0  0999 V2000
    0.6357    2.5043    2.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    1.6165    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    0.4871    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.6136    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -0.4506   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.8021   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082    0.2961   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534    0.6806    0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.3510    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305    0.2661    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086    1.0282    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340   -1.2922   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057   -1.9339    0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416   -0.5686   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377    0.3991   -1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    0.0300   -2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    1.2549   -2.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.7689    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -0.5629    0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -0.1180   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    0.1122   -1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    0.0872   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899   -0.1551    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286    0.0137    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    0.4515   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384    0.5982   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1205    0.3079    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    0.4470    0.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -0.1318    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606   -0.2681    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.6150    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.0132   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -1.3377   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    1.1412   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826   -0.9662    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    0.8975    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403   -0.5419    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9029    0.7527    3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -2.1008   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400   -2.8109   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0723   -1.2766   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125    1.3106   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -0.6307   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    1.9786   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.6414    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -1.0047    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    0.4311   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -0.5027    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.6913   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274    0.9430   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601    0.2389    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0807   -0.3748    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -0.6157    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 16  7  1  0
 30 24  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  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      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.667   3.080   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    4   12                                                       
CONECT    2    5   12                                                       
CONECT    3    6   12                                                       
CONECT    4    1   14                                                       
CONECT    5    2   14                                                       
CONECT    6    3   16                                                       
CONECT    7    8   13                                                       
CONECT    8    7   28                                                       
CONECT    9   13   21                                                       
CONECT   10   15   22                                                       
CONECT   11   13   29                                                       
CONECT   12    1    2    3                                                  
CONECT   13    7    9   11                                                  
CONECT   14    4    5   23                                                  
CONECT   15   10   17   30                                                  
CONECT   16    6   24   29                                                  
CONECT   17   15   18   25                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   28   30                                                  
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28    8   20                                                       
CONECT   29   11   16                                                       
CONECT   30   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0038730
HETATM    1  N1  UNL     1       0.636   2.504   2.561  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.344   1.616   1.874  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.004   0.487   1.024  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.944   0.614   0.122  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.375  -0.451  -0.786  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.721  -0.802  -0.664  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.508   0.296  -0.958  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.253   0.681   0.156  1.00  0.00           O  
HETATM    9  C6  UNL     1      -5.004  -0.351   0.668  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.130   0.266   1.500  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.609   1.028   2.531  1.00  0.00           O  
HETATM   12  C8  UNL     1      -5.534  -1.292  -0.365  1.00  0.00           C  
HETATM   13  O4  UNL     1      -6.706  -1.934   0.053  1.00  0.00           O  
HETATM   14  C9  UNL     1      -5.742  -0.569  -1.669  1.00  0.00           C  
HETATM   15  O5  UNL     1      -6.738   0.399  -1.458  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.447   0.030  -2.116  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.716   1.255  -2.761  1.00  0.00           O  
HETATM   18  C11 UNL     1       0.712  -0.769   1.218  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.110  -0.563   0.987  1.00  0.00           O  
HETATM   20  C12 UNL     1       2.605  -0.118  -0.221  1.00  0.00           C  
HETATM   21  O8  UNL     1       1.790   0.112  -1.147  1.00  0.00           O  
HETATM   22  C13 UNL     1       4.051   0.087  -0.437  1.00  0.00           C  
HETATM   23  C14 UNL     1       4.890  -0.155   0.532  1.00  0.00           C  
HETATM   24  C15 UNL     1       6.329   0.014   0.425  1.00  0.00           C  
HETATM   25  C16 UNL     1       6.947   0.452  -0.727  1.00  0.00           C  
HETATM   26  C17 UNL     1       8.338   0.598  -0.781  1.00  0.00           C  
HETATM   27  C18 UNL     1       9.120   0.308   0.317  1.00  0.00           C  
HETATM   28  O9  UNL     1      10.495   0.447   0.282  1.00  0.00           O  
HETATM   29  C19 UNL     1       8.509  -0.132   1.477  1.00  0.00           C  
HETATM   30  C20 UNL     1       7.161  -0.268   1.511  1.00  0.00           C  
HETATM   31  H1  UNL     1      -1.413   1.615   0.083  1.00  0.00           H  
HETATM   32  H2  UNL     1      -1.285   0.013  -1.831  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.754  -1.338  -0.850  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.863   1.141  -1.219  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.383  -0.966   1.383  1.00  0.00           H  
HETATM   36  H6  UNL     1      -6.744   0.897   0.826  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.740  -0.542   1.985  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.903   0.753   3.427  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.771  -2.101  -0.563  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.740  -2.811  -0.405  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.072  -1.277  -2.468  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.413   1.311  -1.520  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.928  -0.631  -2.834  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.482   1.979  -2.157  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.313  -1.641   0.727  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.655  -1.005   2.335  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.397   0.431  -1.381  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.479  -0.503   1.469  1.00  0.00           H  
HETATM   49  H19 UNL     1       6.386   0.691  -1.610  1.00  0.00           H  
HETATM   50  H20 UNL     1       8.827   0.943  -1.688  1.00  0.00           H  
HETATM   51  H21 UNL     1      11.060   0.239   1.070  1.00  0.00           H  
HETATM   52  H22 UNL     1       9.081  -0.375   2.373  1.00  0.00           H  
HETATM   53  H23 UNL     1       6.687  -0.616   2.431  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   31
CONECT    5    6   32   33
CONECT    6    7
CONECT    7    8   16   34
CONECT    8    9
CONECT    9   10   12   35
CONECT   10   11   36   37
CONECT   11   38
CONECT   12   13   14   39
CONECT   13   40
CONECT   14   15   16   41
CONECT   15   42
CONECT   16   17   43
CONECT   17   44
CONECT   18   19   45   46
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23   47
CONECT   23   24   48
CONECT   24   25   25   30
CONECT   25   26   49
CONECT   26   27   27   50
CONECT   27   28   29
CONECT   28   51
CONECT   29   30   30   52
CONECT   30   53
END

HMDB0038730
     RDKit          3D
5-O-p-Coumaroylnigrumin
 53 54  0  0  0  0  0  0  0  0999 V2000
    0.6357    2.5043    2.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    1.6165    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    0.4871    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.6136    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -0.4506   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.8021   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082    0.2961   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534    0.6806    0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.3510    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305    0.2661    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086    1.0282    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340   -1.2922   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057   -1.9339    0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416   -0.5686   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377    0.3991   -1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    0.0300   -2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    1.2549   -2.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.7689    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -0.5629    0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -0.1180   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    0.1122   -1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    0.0872   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899   -0.1551    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286    0.0137    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    0.4515   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384    0.5982   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1205    0.3079    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    0.4470    0.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -0.1318    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606   -0.2681    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.6150    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.0132   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -1.3377   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    1.1412   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826   -0.9662    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    0.8975    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403   -0.5419    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9029    0.7527    3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -2.1008   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400   -2.8109   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0723   -1.2766   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125    1.3106   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -0.6307   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    1.9786   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.6414    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -1.0047    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    0.4311   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -0.5027    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.6913   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274    0.9430   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601    0.2389    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0807   -0.3748    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -0.6157    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 16  7  1  0
 30 24  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2Z)-2-Cyano-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₂₀H₂₃NO₉

Average Molecular Weight

421.3979

Monoisotopic Molecular Weight

421.137281339

IUPAC Name

(2Z)-2-cyano-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(2Z)-2-cyano-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC\C=C(/COC(=O)\C=C\C2=CC=C(O)C=C2)C#N)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H23NO9/c21-9-13(11-29-16(24)6-3-12-1-4-14(23)5-2-12)7-8-28-20-19(27)18(26)17(25)15(10-22)30-20/h1-7,15,17-20,22-23,25-27H,8,10-11H2/b6-3+,13-7-

InChI Key

CUXBICPZQSXIEU-RJFXKCBKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Galloyl ester
Hexose monosaccharide
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Oxane
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a hydrolyzable tannin (1-O-GALLOYL-BETA-D-GLUCOSE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038730)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038730)

Source

Endogenous

Endogenous (HMDB: HMDB0038730)

Plant

Plant (HMDB: HMDB0038730)

Animal

Animal (HMDB: HMDB0038730)

Exogenous

Food

Food (HMDB: HMDB0038730)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0038730)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038730)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038730)

Lipid metabolism pathway (HMDB: HMDB0038730)

Biochemical process

Lipid transport (HMDB: HMDB0038730)

Role

Biological role

Energy source (HMDB: HMDB0038730)

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	0.51 g/L	ALOGPS
logP	0.47	ALOGPS
logP	-0.062	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.7 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	103.81 m³·mol⁻¹	ChemAxon
Polarizability	41.08 Å³	ChemAxon
Number of Rings	2	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]+	190.148	30932474
DeepCCS	[M-H]-	187.79	30932474
DeepCCS	[M-2H]-	221.867	30932474
DeepCCS	[M+Na]+	197.619	30932474
AllCCS	[M+H]+	197.4	32859911
AllCCS	[M+H-H2O]+	195.1	32859911
AllCCS	[M+NH4]+	199.6	32859911
AllCCS	[M+Na]+	200.2	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	193.4	32859911
AllCCS	[M+HCOO]-	194.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-O-p-Coumaroylnigrumin	OCC1OC(OC\C=C(/COC(=O)\C=C\C2=CC=C(O)C=C2)C#N)C(O)C(O)C1O	5251.1	Standard polar	33892256
5-O-p-Coumaroylnigrumin	OCC1OC(OC\C=C(/COC(=O)\C=C\C2=CC=C(O)C=C2)C#N)C(O)C(O)C1O	3411.0	Standard non polar	33892256
5-O-p-Coumaroylnigrumin	OCC1OC(OC\C=C(/COC(=O)\C=C\C2=CC=C(O)C=C2)C#N)C(O)C(O)C1O	4063.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-O-p-Coumaroylnigrumin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O	3936.1	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O)C(O)C2O)C=C1	3944.9	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,1TMS,isomer #3	C[Si](C)(C)OC1C(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)OC(CO)C(O)C1O	3877.1	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C1O	3866.7	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	3894.6	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	3897.1	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	3833.0	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3873.8	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3870.3	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3892.2	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3871.6	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3863.6	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3863.0	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	3833.6	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TMS,isomer #9	C[Si](C)(C)OC1C(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	3840.9	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	3828.3	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3810.0	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	3830.9	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	3830.3	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3828.1	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3849.8	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3830.1	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3809.6	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3815.9	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3816.4	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3793.9	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3834.1	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3802.5	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3836.7	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3769.6	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3822.1	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O	4170.8	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O)C(O)C2O)C=C1	4195.3	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)OC(CO)C(O)C1O	4127.7	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C1O	4120.2	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	4146.2	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	4345.1	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4288.4	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4291.9	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4291.7	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4311.3	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4354.9	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4327.3	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4337.0	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4289.1	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4292.3	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4453.9	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4416.2	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4458.6	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4467.3	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4415.1	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4436.0	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4415.8	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4463.9	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4465.2	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4471.4	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4629.3	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4654.1	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4627.8	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC/C=C(/C#N)COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4604.4	Semi standard non polar	33892256
5-O-p-Coumaroylnigrumin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC/C(C#N)=C\COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4628.8	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 - 5-O-p-Coumaroylnigrumin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-4913200000-9425526ecde88bb4d82c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-O-p-Coumaroylnigrumin GC-MS (3 TMS) - 70eV, Positive	splash10-00di-3813329000-068229a749111de39ead	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-O-p-Coumaroylnigrumin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-O-p-Coumaroylnigrumin 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 - 5-O-p-Coumaroylnigrumin 10V, Positive-QTOF	splash10-0kmm-1561900000-e3d515cd6728da64d88e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-p-Coumaroylnigrumin 20V, Positive-QTOF	splash10-01ow-6890100000-661eb8bd18c2ec73b909	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-p-Coumaroylnigrumin 40V, Positive-QTOF	splash10-0002-9510000000-9ff4b75802efd07260ce	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-p-Coumaroylnigrumin 10V, Negative-QTOF	splash10-00dj-1930600000-d8aa4775f416109f2863	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-p-Coumaroylnigrumin 20V, Negative-QTOF	splash10-03dj-1910100000-219105dcc8fec5724e9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-p-Coumaroylnigrumin 40V, Negative-QTOF	splash10-06r7-9810000000-fbe44d68459b7dc31536	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-p-Coumaroylnigrumin 10V, Positive-QTOF	splash10-01vp-0590400000-10c8e5642fa5f8a78894	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-p-Coumaroylnigrumin 20V, Positive-QTOF	splash10-001j-8974000000-74a717cd661c85c836c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-p-Coumaroylnigrumin 40V, Positive-QTOF	splash10-0159-5922000000-6a0ca3239a6cc51dbb0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-p-Coumaroylnigrumin 10V, Negative-QTOF	splash10-02or-0900300000-aca7da2ba5403ea5d93c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-p-Coumaroylnigrumin 20V, Negative-QTOF	splash10-00lr-3984100000-e7e604bc3c54c48e7311	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-p-Coumaroylnigrumin 40V, Negative-QTOF	splash10-014i-2900000000-fed323b7909279c57216	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018140

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752441

PDB ID

Not Available

ChEBI ID

169436

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 5-O-p-Coumaroylnigrumin (HMDB0038730)

MOL for HMDB0038730 (5-O-p-Coumaroylnigrumin)

3D MOL for HMDB0038730 (5-O-p-Coumaroylnigrumin)

3D SDF for HMDB0038730 (5-O-p-Coumaroylnigrumin)

3D-SDF for HMDB0038730 (5-O-p-Coumaroylnigrumin)

PDB for HMDB0038730 (5-O-p-Coumaroylnigrumin)

3D PDB for HMDB0038730 (5-O-p-Coumaroylnigrumin)

SMILES for HMDB0038730 (5-O-p-Coumaroylnigrumin)

INCHI for HMDB0038730 (5-O-p-Coumaroylnigrumin)

Structure for HMDB0038730 (5-O-p-Coumaroylnigrumin)

3D Structure for HMDB0038730 (5-O-p-Coumaroylnigrumin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra