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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:44:00 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041088

Secondary Accession Numbers

HMDB41088

Metabolite Identification

Common Name

(E)-Squamosamide

Description

(E)-Squamosamide belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids (E)-Squamosamide has been detected, but not quantified in, fruits. This could make (e)-squamosamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-Squamosamide.

Structure

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


  Mrv0541 02241218352D          

 34 36  0  0  0  0            999 V2000
    2.5574    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -3.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    3.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -3.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -0.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END

HMDB0041088
     RDKit          3D
(E)-Squamosamide
 61 63  0  0  0  0  0  0  0  0999 V2000
   -5.5210   -6.0806   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -4.9200   -0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -3.7790   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -2.9036    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -1.7395    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453   -0.8416    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -0.6046    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -1.0945   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -1.8491   -1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -0.7137   -0.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.4448   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.3455   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    0.4925   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    0.0262   -2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    0.1182   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    0.6328   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    0.7037   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.1130   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    1.0285   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    0.6906    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    0.9720    2.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    2.2681    3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    2.6951    4.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    2.3478    5.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    3.3674    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    4.6511    2.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    3.0446    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0
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 29 55  1  0
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 30 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
M  END


  Mrv0541 02241218352D          

 34 36  0  0  0  0            999 V2000
    2.5574    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041088

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C(/C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12-

> <INCHI_KEY>
VEUGFVRUMOLGFJ-NDENLUEZSA-N

> <FORMULA>
C26H27NO7

> <MOLECULAR_WEIGHT>
465.4951

> <EXACT_MASS>
465.178752223

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.219944523972096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.850332067666667

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.452492087049746

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.81216688111417

> <JCHEM_PKA_STRONGEST_BASIC>
1.3920825142575048

> <JCHEM_POLAR_SURFACE_AREA>
117.48

> <JCHEM_REFRACTIVITY>
128.93079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041088
     RDKit          3D
(E)-Squamosamide
 61 63  0  0  0  0  0  0  0  0999 V2000
   -5.5210   -6.0806   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -4.9200   -0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -3.7790   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -2.9036    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -1.7395    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453   -0.8416    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -0.6046    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -1.0945   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -1.8491   -1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -0.7137   -0.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.4448   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.3455   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    0.4925   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    0.0262   -2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    0.1182   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    0.6328   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    0.7037   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.1130   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    1.0285   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    0.6906    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    0.9720    2.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    2.2681    3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    2.6951    4.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    2.3478    5.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    3.3674    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    4.6511    2.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    3.0446    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    4.0034    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    4.7667   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    1.7078    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -1.2978   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -2.1114   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -3.2759   -2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951   -4.1402   -2.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5198   -6.6334   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -6.0304   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -6.8636    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158   -3.2139    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -0.4021    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -1.5729   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -1.3096   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    0.2742    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.1760   -2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    1.3540   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -0.3709   -3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.2268   -3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543    0.3931   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    1.5353    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    1.3807    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    0.1556    3.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    1.2999    5.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    2.9650    6.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    2.7328    6.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694    4.8532    3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    4.3125   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    5.7763   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    5.1472   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317    1.4867   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -0.3352   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   -1.7719   -3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -3.9383   -3.9340 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 19 13  1  0
 30 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.774   0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.005  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.005  -1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.774  -2.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.387  -1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.387  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770  -0.230   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.617   0.539   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.387  -2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.387  -4.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.618  -5.004   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.618  -6.544   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.233   6.544   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.233   5.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.618   4.234   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.618   2.694   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.233   1.924   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.001   2.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.001   4.234   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.617   5.004   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.770   4.234   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.005   5.004   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.237   4.234   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.391  -6.544   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.391  -5.004   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.005  -4.234   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.005  -2.694   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.618  -1.924   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.618  -0.384   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.233   0.384   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.847  -0.384   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.387  -1.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.391  -2.694   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   32                                                       
CONECT   10   11   29                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   20                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   25   27                                                       
CONECT   27   12   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   10   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   18   30   32                                                  
CONECT   32    9   31   33                                                  
CONECT   33   32                                                            
CONECT   34    3                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0041088
HETATM    1  C1  UNL     1      -5.521  -6.081  -0.541  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.921  -4.920  -0.590  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.316  -3.779  -0.559  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.710  -2.904   0.235  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.124  -1.740   0.018  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.445  -0.842   0.956  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.137  -0.605   0.660  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.321  -1.095  -0.385  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.735  -1.849  -1.301  1.00  0.00           O  
HETATM   10  N1  UNL     1       1.010  -0.714  -0.326  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.398  -0.445  -0.433  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.779   0.345  -1.648  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.287   0.492  -1.609  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.082   0.026  -2.629  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.426   0.118  -2.455  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.093   0.633  -1.378  1.00  0.00           C  
HETATM   17  O3  UNL     1       8.447   0.704  -1.243  1.00  0.00           O  
HETATM   18  C14 UNL     1       6.275   1.113  -0.336  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.878   1.029  -0.469  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.672   0.691   1.393  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.939   0.972   2.684  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.025   2.268   3.138  1.00  0.00           C  
HETATM   23  O4  UNL     1      -1.264   2.695   4.399  1.00  0.00           O  
HETATM   24  C19 UNL     1      -1.270   2.348   5.661  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.815   3.367   2.224  1.00  0.00           C  
HETATM   26  O5  UNL     1      -0.903   4.651   2.689  1.00  0.00           O  
HETATM   27  C21 UNL     1      -0.537   3.045   0.926  1.00  0.00           C  
HETATM   28  O6  UNL     1      -0.346   4.003   0.020  1.00  0.00           O  
HETATM   29  C22 UNL     1      -0.141   4.767  -0.988  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.458   1.708   0.489  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.141  -1.298  -1.359  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.721  -2.111  -2.228  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.306  -3.276  -2.081  1.00  0.00           C  
HETATM   34  O7  UNL     1      -4.895  -4.140  -2.916  1.00  0.00           O  
HETATM   35  H1  UNL     1      -5.520  -6.633  -1.577  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.649  -6.030  -0.313  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.202  -6.864   0.219  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.716  -3.214   1.343  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.836  -0.402   1.811  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.202  -1.573  -1.446  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.033  -1.310  -0.277  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.679   0.274   0.435  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.520  -0.176  -2.621  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.379   1.354  -1.646  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.602  -0.371  -3.489  1.00  0.00           H  
HETATM   46  H12 UNL     1       7.064  -0.227  -3.287  1.00  0.00           H  
HETATM   47  H13 UNL     1       9.154   0.393  -1.909  1.00  0.00           H  
HETATM   48  H14 UNL     1       6.717   1.535   0.556  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.276   1.381   0.315  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.091   0.156   3.376  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.453   1.300   5.898  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.070   2.965   6.250  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.281   2.733   6.146  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.069   4.853   3.696  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.474   4.312  -1.827  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.382   5.776  -0.731  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.064   5.147  -1.561  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.232   1.487  -0.543  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.728  -0.335  -1.549  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.694  -1.772  -3.353  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.889  -3.938  -3.934  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   31   31
CONECT    6    7    7   39
CONECT    7    8   20
CONECT    8    9    9   10
CONECT   10   11   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   14   19
CONECT   14   15   45
CONECT   15   16   16   46
CONECT   16   17   18
CONECT   17   47
CONECT   18   19   19   48
CONECT   19   49
CONECT   20   21   21   30
CONECT   21   22   50
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   51   52   53
CONECT   25   26   27
CONECT   26   54
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   55   56   57
CONECT   30   58
CONECT   31   32   59
CONECT   32   33   33   60
CONECT   33   34
CONECT   34   61
END

HMDB0041088
     RDKit          3D
(E)-Squamosamide
 61 63  0  0  0  0  0  0  0  0999 V2000
   -5.5210   -6.0806   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -4.9200   -0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -3.7790   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -2.9036    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -1.7395    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453   -0.8416    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -0.6046    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -1.0945   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -1.8491   -1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -0.7137   -0.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.4448   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.3455   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    0.4925   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    0.0262   -2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    0.1182   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    0.6328   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    0.7037   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.1130   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    1.0285   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    0.6906    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    0.9720    2.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    2.2681    3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    2.6951    4.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    2.3478    5.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    3.3674    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    4.6511    2.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    3.0446    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    4.0034    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    4.7667   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    1.7078    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -1.2978   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -2.1114   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -3.2759   -2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951   -4.1402   -2.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5198   -6.6334   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -6.0304   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -6.8636    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158   -3.2139    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -0.4021    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -1.5729   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -1.3096   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    0.2742    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.1760   -2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    1.3540   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -0.3709   -3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.2268   -3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543    0.3931   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    1.5353    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    1.3807    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    0.1556    3.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    1.2999    5.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    2.9650    6.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    2.7328    6.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694    4.8532    3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    4.3125   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    5.7763   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    5.1472   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317    1.4867   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -0.3352   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   -1.7719   -3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -3.9383   -3.9340 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 19 13  1  0
 30 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Squamosamide	HMDB
(2Z)-2-(4-Hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidate	Generator
FLZ Compound	MeSH

Chemical Formula

C₂₆H₂₇NO₇

Average Molecular Weight

465.4951

Monoisotopic Molecular Weight

465.178752223

IUPAC Name

(2Z)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

Traditional Name

(2Z)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

CAS Registry Number

142750-35-4

SMILES

COC1=CC(\C=C(/C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12-

InChI Key

VEUGFVRUMOLGFJ-NDENLUEZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Cinnamic acid amide
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenylacetamide
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Anisole
Styrene
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041088)
Cell membrane (HMDB: HMDB0041088)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041088)

Source

Exogenous

Exogenous (HMDB: HMDB0041088)

Food

Food (HMDB: HMDB0041088)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041088)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041088)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	206 - 207 °C	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	0.0038 g/L	ALOGPS
logP	3.35	ALOGPS
logP	3.85	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.81	ChemAxon
pKa (Strongest Basic)	1.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.48 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	128.93 m³·mol⁻¹	ChemAxon
Polarizability	49.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.082	30932474
DeepCCS	[M-H]-	203.686	30932474
DeepCCS	[M-2H]-	236.571	30932474
DeepCCS	[M+Na]+	212.035	30932474
AllCCS	[M+H]+	213.2	32859911
AllCCS	[M+H-H2O]+	210.8	32859911
AllCCS	[M+NH4]+	215.4	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	211.9	32859911
AllCCS	[M+Na-2H]-	212.4	32859911
AllCCS	[M+HCOO]-	213.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.93 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.69 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6372 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2296.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	160.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	653.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	478.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	172.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1187.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	521.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1360.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	360.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	416.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	258.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-Squamosamide	COC1=CC(\C=C(/C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O	6301.7	Standard polar	33892256
(E)-Squamosamide	COC1=CC(\C=C(/C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O	3595.1	Standard non polar	33892256
(E)-Squamosamide	COC1=CC(\C=C(/C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O	4469.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-Squamosamide,1TMS,isomer #1	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O	4470.5	Semi standard non polar	33892256
(E)-Squamosamide,1TMS,isomer #2	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4459.1	Semi standard non polar	33892256
(E)-Squamosamide,1TMS,isomer #3	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O[Si](C)(C)C	4511.3	Semi standard non polar	33892256
(E)-Squamosamide,1TMS,isomer #4	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O	4347.5	Semi standard non polar	33892256
(E)-Squamosamide,2TMS,isomer #1	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)C2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4362.6	Semi standard non polar	33892256
(E)-Squamosamide,2TMS,isomer #2	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O[Si](C)(C)C	4404.9	Semi standard non polar	33892256
(E)-Squamosamide,2TMS,isomer #3	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O	4200.0	Semi standard non polar	33892256
(E)-Squamosamide,2TMS,isomer #4	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	4311.0	Semi standard non polar	33892256
(E)-Squamosamide,2TMS,isomer #5	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)C2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4180.7	Semi standard non polar	33892256
(E)-Squamosamide,2TMS,isomer #6	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O[Si](C)(C)C	4204.8	Semi standard non polar	33892256
(E)-Squamosamide,3TMS,isomer #1	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)C2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	4317.6	Semi standard non polar	33892256
(E)-Squamosamide,3TMS,isomer #2	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4155.4	Semi standard non polar	33892256
(E)-Squamosamide,3TMS,isomer #3	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O[Si](C)(C)C	4185.9	Semi standard non polar	33892256
(E)-Squamosamide,3TMS,isomer #4	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)C2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	4107.5	Semi standard non polar	33892256
(E)-Squamosamide,4TMS,isomer #1	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	4179.2	Semi standard non polar	33892256
(E)-Squamosamide,4TMS,isomer #1	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3311.1	Standard non polar	33892256
(E)-Squamosamide,1TBDMS,isomer #1	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O	4765.6	Semi standard non polar	33892256
(E)-Squamosamide,1TBDMS,isomer #2	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4736.2	Semi standard non polar	33892256
(E)-Squamosamide,1TBDMS,isomer #3	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4779.6	Semi standard non polar	33892256
(E)-Squamosamide,1TBDMS,isomer #4	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O	4580.3	Semi standard non polar	33892256
(E)-Squamosamide,2TBDMS,isomer #1	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4910.9	Semi standard non polar	33892256
(E)-Squamosamide,2TBDMS,isomer #2	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4943.3	Semi standard non polar	33892256
(E)-Squamosamide,2TBDMS,isomer #3	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O	4710.5	Semi standard non polar	33892256
(E)-Squamosamide,2TBDMS,isomer #4	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4879.3	Semi standard non polar	33892256
(E)-Squamosamide,2TBDMS,isomer #5	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4694.6	Semi standard non polar	33892256
(E)-Squamosamide,2TBDMS,isomer #6	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4722.1	Semi standard non polar	33892256
(E)-Squamosamide,3TBDMS,isomer #1	COC1=CC(/C=C(\C(=O)NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	5070.4	Semi standard non polar	33892256
(E)-Squamosamide,3TBDMS,isomer #2	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4870.8	Semi standard non polar	33892256
(E)-Squamosamide,3TBDMS,isomer #3	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4893.7	Semi standard non polar	33892256
(E)-Squamosamide,3TBDMS,isomer #4	COC1=CC(/C=C(\C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4823.6	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 - (E)-Squamosamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-1419100000-f28b388fe00d04c35d40	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-Squamosamide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-0100419000-01d7b0e4e83b0f52ce3f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-Squamosamide 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 - (E)-Squamosamide 10V, Positive-QTOF	splash10-016r-0306900000-e28caa99c43e074d3a09	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Squamosamide 20V, Positive-QTOF	splash10-00g0-0916400000-29ba9401ef4bd732aa22	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Squamosamide 40V, Positive-QTOF	splash10-0079-3911000000-d9279dc9586c452c8954	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Squamosamide 10V, Negative-QTOF	splash10-03di-0001900000-b8a5acbd5930380b92d9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Squamosamide 20V, Negative-QTOF	splash10-08g4-0306900000-d9e1fff27090a74a98d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Squamosamide 40V, Negative-QTOF	splash10-002u-2659300000-0838e6d20b4a54489b40	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Squamosamide 10V, Positive-QTOF	splash10-01b9-0300900000-e27576aab9b0cddd7cc9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Squamosamide 20V, Positive-QTOF	splash10-01b9-0525900000-31a598287fac5323984d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Squamosamide 40V, Positive-QTOF	splash10-00di-2908200000-2b9799725628ac96d750	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Squamosamide 10V, Negative-QTOF	splash10-03di-0002900000-72c4a2633db9ea8c015a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Squamosamide 20V, Negative-QTOF	splash10-03fr-0308900000-90249d4dc2d495db242e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Squamosamide 40V, Negative-QTOF	splash10-01ox-2019500000-a89c8dfebdf7c4024227	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

Not Available

FooDB ID

FDB020966

KNApSAcK ID

Not Available

Chemspider ID

19712119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23593018

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

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

Showing metabocard for (E)-Squamosamide (HMDB0041088)

MOL for HMDB0041088 ((E)-Squamosamide)

3D MOL for HMDB0041088 ((E)-Squamosamide)

3D SDF for HMDB0041088 ((E)-Squamosamide)

3D-SDF for HMDB0041088 ((E)-Squamosamide)

PDB for HMDB0041088 ((E)-Squamosamide)

3D PDB for HMDB0041088 ((E)-Squamosamide)

SMILES for HMDB0041088 ((E)-Squamosamide)

INCHI for HMDB0041088 ((E)-Squamosamide)

Structure for HMDB0041088 ((E)-Squamosamide)

3D Structure for HMDB0041088 ((E)-Squamosamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra