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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:22:43 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040793

Secondary Accession Numbers

HMDB40793

Metabolite Identification

Common Name

Acidissiminol epoxide

Description

Acidissiminol epoxide belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Acidissiminol epoxide has been detected, but not quantified in, beverages and fruits. This could make acidissiminol epoxide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Acidissiminol epoxide.

Structure

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


  Mrv0541 02241211092D          

 30 32  0  0  0  0            999 V2000
   -0.7126   -0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    1.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    2.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139   -1.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

HMDB0040793
     RDKit          3D
Acidissiminol epoxide
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.1852   -2.0771    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -1.2363    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -0.5641   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -0.6163    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.6943    0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    0.8892    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -0.1594    1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    0.0684    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    1.3365    2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    1.6372    3.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620    2.0930    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    1.0979    1.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186    1.3633    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049    2.4764    0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737    0.3670   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7959    0.6549   -1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1251   -0.2064   -2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4093   -1.3831   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984   -1.6925   -1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -0.7989   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    2.3918    2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    2.1459    1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -1.1503   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -0.5735    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -0.2803   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -0.0926   -2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -1.1919   -2.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661   -0.3740   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -1.1279   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4102    0.5624   -2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.8221    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -1.4235    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -2.6148    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.0638   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -1.2829    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -0.9648   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -1.1727    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -0.7825    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    2.4437    4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    0.7032    3.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    3.0659    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3302    2.3748    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    0.1889    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3599    1.5828   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9284    0.0531   -3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6945   -2.0428   -3.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670   -2.6206   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -1.0620   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    3.3759    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    3.0091    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -2.1705   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -1.3278    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    0.7535   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.6494   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460    0.6986   -3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -2.0709   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0153   -1.4826   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -0.4989    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557    1.0806   -3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6157    1.3276   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257    0.0138   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 22  6  1  0
 28 26  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
M  END


  Mrv0541 02241211092D          

 30 32  0  0  0  0            999 V2000
   -0.7126   -0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    1.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    2.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139   -1.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040793

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO4/c1-18(22(27)17-23-25(2,3)30-23)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)/b18-14+

> <INCHI_KEY>
QQKKFVXSQXUHPI-NBVRZTHBSA-N

> <FORMULA>
C25H31NO4

> <MOLECULAR_WEIGHT>
409.5179

> <EXACT_MASS>
409.225308485

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.37192674179977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.6416452859999997

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.129151951284602

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.401592878917214

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8393014263373139

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
119.09410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040793
     RDKit          3D
Acidissiminol epoxide
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.1852   -2.0771    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -1.2363    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -0.5641   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -0.6163    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.6943    0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    0.8892    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -0.1594    1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    0.0684    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    1.3365    2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    1.6372    3.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620    2.0930    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    1.0979    1.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186    1.3633    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049    2.4764    0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737    0.3670   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7959    0.6549   -1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1251   -0.2064   -2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4093   -1.3831   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984   -1.6925   -1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -0.7989   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    2.3918    2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    2.1459    1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -1.1503   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -0.5735    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -0.2803   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -0.0926   -2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -1.1919   -2.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661   -0.3740   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -1.1279   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4102    0.5624   -2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.8221    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -1.4235    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -2.6148    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.0638   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -1.2829    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -0.9648   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -1.1727    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -0.7825    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    2.4437    4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    0.7032    3.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    3.0659    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3302    2.3748    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    0.1889    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3599    1.5828   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9284    0.0531   -3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6945   -2.0428   -3.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670   -2.6206   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -1.0620   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    3.3759    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    3.0091    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -2.1705   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -1.3278    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    0.7535   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.6494   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460    0.6986   -3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -2.0709   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0153   -1.4826   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -0.4989    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557    1.0806   -3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6157    1.3276   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257    0.0138   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 22  6  1  0
 28 26  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 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      -1.330  -0.139   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.070   0.420   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.070   1.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.190   2.801   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.590   2.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.590   0.559   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.470  -0.279   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.590   0.420   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.870   1.960   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.991   2.801   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.991   4.341   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.053  -2.661   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.651  -1.821   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.251  -2.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.850  -1.821   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.850  -3.501   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.053   0.420   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.651  -0.279   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.391   0.559   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.391   1.960   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.990   2.941   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.150  -4.341   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.590  -2.801   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.190  -2.661   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.791   2.801   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.053   1.960   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.053   0.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.791  -0.279   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.391   0.420   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.391   1.960   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    1    5                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   23                                                       
CONECT   17   18                                                            
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    5   20                                                       
CONECT   22   23                                                            
CONECT   23   15   16   22   24                                             
CONECT   24   23                                                            
CONECT   25   26   30                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   10   25   29                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0040793
HETATM    1  C1  UNL     1       3.185  -2.077   1.576  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.415  -1.236   0.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.406  -0.564  -0.116  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.030  -0.616   0.507  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.663   0.694   0.905  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.590   0.889   1.518  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.447  -0.159   1.730  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.666   0.068   2.332  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.056   1.337   2.734  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.359   1.637   3.370  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.362   2.093   2.344  1.00  0.00           C  
HETATM   12  N1  UNL     1      -5.605   1.098   1.334  1.00  0.00           N  
HETATM   13  C11 UNL     1      -6.519   1.363   0.294  1.00  0.00           C  
HETATM   14  O2  UNL     1      -7.105   2.476   0.277  1.00  0.00           O  
HETATM   15  C12 UNL     1      -6.774   0.367  -0.735  1.00  0.00           C  
HETATM   16  C13 UNL     1      -7.796   0.655  -1.649  1.00  0.00           C  
HETATM   17  C14 UNL     1      -8.125  -0.206  -2.665  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.409  -1.383  -2.761  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.398  -1.692  -1.875  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.086  -0.799  -0.854  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.187   2.392   2.518  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.975   2.146   1.916  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.764  -1.150  -0.279  1.00  0.00           C  
HETATM   24  O3  UNL     1       5.583  -0.573   0.724  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.760  -0.280  -1.472  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.010  -0.093  -2.234  1.00  0.00           C  
HETATM   27  O4  UNL     1       6.652  -1.192  -2.814  1.00  0.00           O  
HETATM   28  C23 UNL     1       7.366  -0.374  -1.931  1.00  0.00           C  
HETATM   29  C24 UNL     1       7.968  -1.128  -0.802  1.00  0.00           C  
HETATM   30  C25 UNL     1       8.410   0.562  -2.599  1.00  0.00           C  
HETATM   31  H1  UNL     1       2.377  -2.822   1.364  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.932  -1.424   2.442  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.119  -2.615   1.891  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.511   0.064  -0.984  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.038  -1.283   1.374  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.276  -0.965  -0.214  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.156  -1.173   1.418  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.344  -0.782   2.511  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.202   2.444   4.139  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.700   0.703   3.866  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.013   3.066   1.880  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.330   2.375   2.826  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.121   0.189   1.362  1.00  0.00           H  
HETATM   44  H14 UNL     1      -8.360   1.583  -1.573  1.00  0.00           H  
HETATM   45  H15 UNL     1      -8.928   0.053  -3.358  1.00  0.00           H  
HETATM   46  H16 UNL     1      -7.694  -2.043  -3.576  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.867  -2.621  -1.988  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.289  -1.062  -0.173  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.498   3.376   2.834  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.331   3.009   1.770  1.00  0.00           H  
HETATM   51  H21 UNL     1       5.141  -2.170  -0.506  1.00  0.00           H  
HETATM   52  H22 UNL     1       5.936  -1.328   1.267  1.00  0.00           H  
HETATM   53  H23 UNL     1       4.394   0.754  -1.185  1.00  0.00           H  
HETATM   54  H24 UNL     1       3.940  -0.649  -2.164  1.00  0.00           H  
HETATM   55  H25 UNL     1       5.846   0.699  -3.066  1.00  0.00           H  
HETATM   56  H26 UNL     1       7.470  -2.071  -0.526  1.00  0.00           H  
HETATM   57  H27 UNL     1       9.015  -1.483  -1.115  1.00  0.00           H  
HETATM   58  H28 UNL     1       8.188  -0.499   0.108  1.00  0.00           H  
HETATM   59  H29 UNL     1       7.956   1.081  -3.452  1.00  0.00           H  
HETATM   60  H30 UNL     1       8.616   1.328  -1.815  1.00  0.00           H  
HETATM   61  H31 UNL     1       9.326   0.014  -2.825  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   23
CONECT    3    4   34
CONECT    4    5   35   36
CONECT    5    6
CONECT    6    7    7   22
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   21
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43
CONECT   13   14   14   15
CONECT   15   16   16   20
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   19   46
CONECT   19   20   20   47
CONECT   20   48
CONECT   21   22   22   49
CONECT   22   50
CONECT   23   24   25   51
CONECT   24   52
CONECT   25   26   53   54
CONECT   26   27   28   55
CONECT   27   28
CONECT   28   29   30
CONECT   29   56   57   58
CONECT   30   59   60   61
END

HMDB0040793
     RDKit          3D
Acidissiminol epoxide
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.1852   -2.0771    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -1.2363    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -0.5641   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -0.6163    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.6943    0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    0.8892    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -0.1594    1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    0.0684    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    1.3365    2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    1.6372    3.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620    2.0930    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    1.0979    1.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186    1.3633    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049    2.4764    0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737    0.3670   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7959    0.6549   -1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1251   -0.2064   -2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4093   -1.3831   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984   -1.6925   -1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -0.7989   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    2.3918    2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    2.1459    1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -1.1503   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -0.5735    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -0.2803   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -0.0926   -2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -1.1919   -2.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661   -0.3740   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -1.1279   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4102    0.5624   -2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.8221    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -1.4235    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -2.6148    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.0638   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -1.2829    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -0.9648   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -1.1727    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -0.7825    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    2.4437    4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    0.7032    3.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    3.0659    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3302    2.3748    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    0.1889    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3599    1.5828   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9284    0.0531   -3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6945   -2.0428   -3.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670   -2.6206   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -1.0620   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    3.3759    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    3.0091    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -2.1705   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -1.3278    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    0.7535   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.6494   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460    0.6986   -3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -2.0709   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0153   -1.4826   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -0.4989    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557    1.0806   -3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6157    1.3276   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257    0.0138   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 22  6  1  0
 28 26  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Severine	HMDB
Severin protein, dictyostelium	MeSH, HMDB
N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidate	Generator
Severin	MeSH

Chemical Formula

C₂₅H₃₁NO₄

Average Molecular Weight

409.5179

Monoisotopic Molecular Weight

409.225308485

IUPAC Name

N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide

Traditional Name

N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide

CAS Registry Number

139165-01-8

SMILES

C\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC1OC1(C)C

InChI Identifier

InChI=1S/C25H31NO4/c1-18(22(27)17-23-25(2,3)30-23)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)/b18-14+

InChI Key

QQKKFVXSQXUHPI-NBVRZTHBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040793)

Cellular substructure

Membrane (HMDB: HMDB0040793)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040793)

Source

Exogenous

Food

Food (HMDB: HMDB0040793)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0040793)

Not Available

Nutrient (HMDB: HMDB0040793)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040793)

Emulsifier (HMDB: HMDB0040793)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	146 - 149 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.28 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	3.74	ALOGPS
logP	3.64	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.4	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.09 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	119.09 m³·mol⁻¹	ChemAxon
Polarizability	47.37 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
DarkChem	[M+H]+	198.519	31661259
DarkChem	[M-H]-	192.957	31661259
DeepCCS	[M+H]+	200.174	30932474
DeepCCS	[M-H]-	197.816	30932474
DeepCCS	[M-2H]-	231.704	30932474
DeepCCS	[M+Na]+	206.933	30932474
AllCCS	[M+H]+	205.5	32859911
AllCCS	[M+H-H2O]+	203.1	32859911
AllCCS	[M+NH4]+	207.7	32859911
AllCCS	[M+Na]+	208.3	32859911
AllCCS	[M-H]-	201.6	32859911
AllCCS	[M+Na-2H]-	202.3	32859911
AllCCS	[M+HCOO]-	203.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acidissiminol epoxide	C\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC1OC1(C)C	4203.9	Standard polar	33892256
Acidissiminol epoxide	C\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC1OC1(C)C	3295.6	Standard non polar	33892256
Acidissiminol epoxide	C\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC1OC1(C)C	3526.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acidissiminol epoxide,1TMS,isomer #1	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC1OC1(C)C)O[Si](C)(C)C	3404.7	Semi standard non polar	33892256
Acidissiminol epoxide,1TMS,isomer #2	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(O)CC1OC1(C)C	3302.0	Semi standard non polar	33892256
Acidissiminol epoxide,2TMS,isomer #1	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(CC1OC1(C)C)O[Si](C)(C)C	3231.6	Semi standard non polar	33892256
Acidissiminol epoxide,2TMS,isomer #1	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(CC1OC1(C)C)O[Si](C)(C)C	3047.9	Standard non polar	33892256
Acidissiminol epoxide,1TBDMS,isomer #1	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC1OC1(C)C)O[Si](C)(C)C(C)(C)C	3640.6	Semi standard non polar	33892256
Acidissiminol epoxide,1TBDMS,isomer #2	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(O)CC1OC1(C)C	3572.4	Semi standard non polar	33892256
Acidissiminol epoxide,2TBDMS,isomer #1	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(CC1OC1(C)C)O[Si](C)(C)C(C)(C)C	3697.5	Semi standard non polar	33892256
Acidissiminol epoxide,2TBDMS,isomer #1	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(CC1OC1(C)C)O[Si](C)(C)C(C)(C)C	3433.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acidissiminol epoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-4935000000-3c3bd356922ad5ed1daa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acidissiminol epoxide GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-5932200000-d033a82e42abb50aae8a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acidissiminol epoxide 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 - Acidissiminol epoxide 10V, Positive-QTOF	splash10-06xx-1839400000-7e707efdcf038a3ce997	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol epoxide 20V, Positive-QTOF	splash10-0a4i-4944000000-bf92fc041ea400fa3d53	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol epoxide 40V, Positive-QTOF	splash10-0a4i-9820000000-7a0a331312bf3f56b1dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol epoxide 10V, Negative-QTOF	splash10-0a4l-4142900000-de3394d9ddebd72065eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol epoxide 20V, Negative-QTOF	splash10-006x-8692100000-e80cf0febd6c89e80b68	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol epoxide 40V, Negative-QTOF	splash10-00fu-9820000000-4e626af31c25f7ceebd8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol epoxide 10V, Positive-QTOF	splash10-03kl-1449500000-ed1486e709bd707e61aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol epoxide 20V, Positive-QTOF	splash10-00di-1019000000-582e01cc726c5270463a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol epoxide 40V, Positive-QTOF	splash10-056r-4911000000-1a390ef5aea35f97b9f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol epoxide 10V, Negative-QTOF	splash10-0a4i-0020900000-927af643c699fa949978	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol epoxide 20V, Negative-QTOF	splash10-0a4l-8435900000-ed36bf3c357a94855c61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol epoxide 40V, Negative-QTOF	splash10-002f-9440200000-c1e97e5c9c9a675fb47b	2021-09-23	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

FDB020609

KNApSAcK ID

C00054390

Chemspider ID

4515560

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5363185

PDB ID

Not Available

ChEBI ID

175287

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1886441

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 Acidissiminol epoxide (HMDB0040793)

MOL for HMDB0040793 (Acidissiminol epoxide)

3D MOL for HMDB0040793 (Acidissiminol epoxide)

3D SDF for HMDB0040793 (Acidissiminol epoxide)

3D-SDF for HMDB0040793 (Acidissiminol epoxide)

PDB for HMDB0040793 (Acidissiminol epoxide)

3D PDB for HMDB0040793 (Acidissiminol epoxide)

SMILES for HMDB0040793 (Acidissiminol epoxide)

INCHI for HMDB0040793 (Acidissiminol epoxide)

Structure for HMDB0040793 (Acidissiminol epoxide)

3D Structure for HMDB0040793 (Acidissiminol epoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra