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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:57:02 UTC

Update Date

2022-03-07 02:55:51 UTC

HMDB ID

HMDB0038618

Secondary Accession Numbers

HMDB38618

Metabolite Identification

Common Name

Acidissiminol

Description

Acidissiminol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on Acidissiminol.

Structure

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


  Mrv0541 08271307242D          

 29 30  0  0  0  0            999 V2000
    1.4640    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    3.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    3.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    4.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -0.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    3.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  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 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  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
M  END

HMDB0038618
     RDKit          3D
Acidissiminol
 60 61  0  0  0  0  0  0  0  0999 V2000
    9.0540   -0.7804   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6232   -0.8821   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800   -2.0628    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789    0.0452   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -0.0466   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -0.1053   -1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -1.2190   -2.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -0.1705   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -0.2417   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -0.1695   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.2348    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    0.8968    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    1.0560    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    2.1753    2.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    2.3558    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    1.4229    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549    1.6526    3.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    2.4028    2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    1.7276    1.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716    0.4447    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -0.1321    2.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -0.2002   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -1.4252   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1978   -2.1013   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7820   -1.6120   -2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166   -0.4074   -2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8634    0.2964   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    0.3065    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.1269    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1841   -1.2768   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793    0.2872   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6515   -1.2870   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.6603    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736   -2.6952   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0384   -2.6739    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    0.8830   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766    0.8904   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007   -0.9299    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.8302   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -1.3603   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.1749   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    0.6765   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -0.2394   -3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -0.1183    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -0.3389   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -1.1213    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    2.9067    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    3.2405    3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339    0.7206    3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162    2.2678    4.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2648    2.4351    2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477    3.4390    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    2.2314    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2962   -1.8218    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7338   -3.0560   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830   -2.1666   -3.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    0.0123   -3.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278    1.2519   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.4587    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.7587    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 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
 16 28  1  0
 28 29  2  0
 29 13  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
M  END


  Mrv0541 08271307242D          

 29 30  0  0  0  0            999 V2000
    1.4640    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    3.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    3.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    4.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -0.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    3.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  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 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  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
M  END
> <DATABASE_ID>
HMDB0038618

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+

> <INCHI_KEY>
FDTDKBQVKSHHIE-CAPFRKAQSA-N

> <FORMULA>
C25H31NO3

> <MOLECULAR_WEIGHT>
393.5185

> <EXACT_MASS>
393.230393863

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.59060877395425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-{[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzamide

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.693174530333335

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.13693415477982

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.424192915039217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8394809210669841

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
120.30020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-{[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038618
     RDKit          3D
Acidissiminol
 60 61  0  0  0  0  0  0  0  0999 V2000
    9.0540   -0.7804   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6232   -0.8821   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800   -2.0628    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789    0.0452   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -0.0466   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -0.1053   -1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -1.2190   -2.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -0.1705   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -0.2417   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -0.1695   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.2348    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    0.8968    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    1.0560    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    2.1753    2.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    2.3558    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    1.4229    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549    1.6526    3.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    2.4028    2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    1.7276    1.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716    0.4447    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -0.1321    2.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -0.2002   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -1.4252   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1978   -2.1013   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7820   -1.6120   -2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166   -0.4074   -2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8634    0.2964   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    0.3065    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.1269    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1841   -1.2768   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793    0.2872   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6515   -1.2870   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.6603    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736   -2.6952   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0384   -2.6739    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    0.8830   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766    0.8904   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007   -0.9299    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.8302   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -1.3603   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.1749   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    0.6765   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -0.2394   -3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -0.1183    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -0.3389   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -1.1213    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    2.9067    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    3.2405    3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339    0.7206    3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162    2.2678    4.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2648    2.4351    2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477    3.4390    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    2.2314    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2962   -1.8218    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7338   -3.0560   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830   -2.1666   -3.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    0.0123   -3.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278    1.2519   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.4587    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.7587    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 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
 16 28  1  0
 28 29  2  0
 29 13  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
M  END

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  C   UNK     0       2.733   1.593   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.733   0.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.399  -0.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.066   0.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.066   1.593   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.399   2.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.399   3.903   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.733   4.673   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.733   6.213   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.067   6.983   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.067   8.523   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.401  -2.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.068  -3.027   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.734  -2.257   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.734  -0.717   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.400  -4.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.400  -3.027   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.067  -2.257   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.733  -3.027   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.399  -2.257   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.735  -4.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.735  -3.027   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.069  -2.257   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.400   4.673   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.400   6.213   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.734   6.983   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.068   6.213   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.068   4.673   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.734   3.903   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10                                                            
CONECT   12   13   22                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   14   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    3   19                                                       
CONECT   21   22                                                            
CONECT   22   12   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   29                                                       
CONECT   25   10   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0038618
HETATM    1  C1  UNL     1       9.054  -0.780  -0.958  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.623  -0.882  -0.587  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.180  -2.063   0.232  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.779   0.045  -0.972  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.342  -0.047  -0.605  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.453  -0.105  -1.826  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.794  -1.219  -2.563  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.034  -0.170  -1.372  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.910  -0.242  -2.365  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.670  -0.169  -0.098  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.260  -0.235   0.322  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.884   0.897   1.084  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.399   1.056   1.590  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.721   2.175   2.328  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.989   2.356   2.840  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.999   1.423   2.639  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.355   1.653   3.210  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.258   2.403   2.286  1.00  0.00           C  
HETATM   19  N1  UNL     1      -5.484   1.728   1.019  1.00  0.00           N  
HETATM   20  C17 UNL     1      -6.072   0.445   0.956  1.00  0.00           C  
HETATM   21  O3  UNL     1      -6.413  -0.132   2.049  1.00  0.00           O  
HETATM   22  C18 UNL     1      -6.282  -0.200  -0.315  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.961  -1.425  -0.326  1.00  0.00           C  
HETATM   24  C20 UNL     1      -7.198  -2.101  -1.502  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.782  -1.612  -2.722  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.117  -0.407  -2.690  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.863   0.296  -1.525  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.669   0.307   1.901  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.398   0.127   1.387  1.00  0.00           C  
HETATM   30  H1  UNL     1       9.184  -1.277  -1.941  1.00  0.00           H  
HETATM   31  H2  UNL     1       9.379   0.287  -0.969  1.00  0.00           H  
HETATM   32  H3  UNL     1       9.651  -1.287  -0.155  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.729  -1.660   1.159  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.474  -2.695  -0.328  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.038  -2.674   0.529  1.00  0.00           H  
HETATM   36  H7  UNL     1       7.106   0.883  -1.556  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.077   0.890  -0.067  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.201  -0.930   0.022  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.545   0.830  -2.415  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.765  -1.360  -2.607  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.340  -1.175  -2.189  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.305   0.676  -2.239  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.352  -0.239  -3.384  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.444  -0.118   0.653  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.554  -0.339  -0.503  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.114  -1.121   0.989  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.080   2.907   2.482  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.232   3.241   3.420  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.834   0.721   3.539  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.216   2.268   4.129  1.00  0.00           H  
HETATM   51  H22 UNL     1      -6.265   2.435   2.786  1.00  0.00           H  
HETATM   52  H23 UNL     1      -4.948   3.439   2.159  1.00  0.00           H  
HETATM   53  H24 UNL     1      -5.194   2.231   0.163  1.00  0.00           H  
HETATM   54  H25 UNL     1      -7.296  -1.822   0.641  1.00  0.00           H  
HETATM   55  H26 UNL     1      -7.734  -3.056  -1.454  1.00  0.00           H  
HETATM   56  H27 UNL     1      -6.983  -2.167  -3.628  1.00  0.00           H  
HETATM   57  H28 UNL     1      -5.774   0.012  -3.614  1.00  0.00           H  
HETATM   58  H29 UNL     1      -5.328   1.252  -1.552  1.00  0.00           H  
HETATM   59  H30 UNL     1      -3.430  -0.459   1.715  1.00  0.00           H  
HETATM   60  H31 UNL     1      -1.129  -0.759   0.799  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7    8   39
CONECT    7   40
CONECT    8    9   10   10
CONECT    9   41   42   43
CONECT   10   11   44
CONECT   11   12   45   46
CONECT   12   13
CONECT   13   14   14   29
CONECT   14   15   47
CONECT   15   16   16   48
CONECT   16   17   28
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20   53
CONECT   20   21   21   22
CONECT   22   23   23   27
CONECT   23   24   54
CONECT   24   25   25   55
CONECT   25   26   56
CONECT   26   27   27   57
CONECT   27   58
CONECT   28   29   29   59
CONECT   29   60
END

HMDB0038618
     RDKit          3D
Acidissiminol
 60 61  0  0  0  0  0  0  0  0999 V2000
    9.0540   -0.7804   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6232   -0.8821   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800   -2.0628    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789    0.0452   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -0.0466   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -0.1053   -1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -1.2190   -2.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -0.1705   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -0.2417   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -0.1695   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.2348    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    0.8968    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    1.0560    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    2.1753    2.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    2.3558    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    1.4229    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549    1.6526    3.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    2.4028    2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    1.7276    1.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716    0.4447    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -0.1321    2.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -0.2002   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -1.4252   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1978   -2.1013   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7820   -1.6120   -2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166   -0.4074   -2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8634    0.2964   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    0.3065    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.1269    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1841   -1.2768   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793    0.2872   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6515   -1.2870   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.6603    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736   -2.6952   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0384   -2.6739    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    0.8830   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766    0.8904   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007   -0.9299    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.8302   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -1.3603   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.1749   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    0.6765   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -0.2394   -3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -0.1183    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -0.3389   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -1.1213    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    2.9067    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    3.2405    3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339    0.7206    3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162    2.2678    4.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2648    2.4351    2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477    3.4390    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    2.2314    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2962   -1.8218    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7338   -3.0560   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830   -2.1666   -3.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    0.0123   -3.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278    1.2519   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.4587    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.7587    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 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
 16 28  1  0
 28 29  2  0
 29 13  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-(4-{[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidate	HMDB

Chemical Formula

C₂₅H₃₁NO₃

Average Molecular Weight

393.5185

Monoisotopic Molecular Weight

393.230393863

IUPAC Name

N-[2-(4-{[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzamide

Traditional Name

N-[2-(4-{[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzamide

CAS Registry Number

126006-00-6

SMILES

CC(C)=CCC(O)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+

InChI Key

FDTDKBQVKSHHIE-CAPFRKAQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Benzoyl
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Ether
Carboxylic acid derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038618)

Source

Endogenous

Endogenous (HMDB: HMDB0038618)

Plant

Plant (HMDB: HMDB0038618)

Animal

Animal (HMDB: HMDB0038618)

Exogenous

Food

Food (HMDB: HMDB0038618)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Exogenous (HMDB: HMDB0038618)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038618)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038618)

Lipid metabolism pathway (HMDB: HMDB0038618)

Cellular process

Cell signaling (HMDB: HMDB0038618)

Biochemical process

Lipid transport (HMDB: HMDB0038618)

Role

Biological role

Energy source (HMDB: HMDB0038618)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038618)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	85 - 87 °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	0.001 g/L	ALOGPS
logP	4.65	ALOGPS
logP	4.69	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	120.3 m³·mol⁻¹	ChemAxon
Polarizability	46.59 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
DarkChem	[M+H]+	196.744	31661259
DarkChem	[M-H]-	193.743	31661259
DeepCCS	[M+H]+	199.606	30932474
DeepCCS	[M-H]-	197.248	30932474
DeepCCS	[M-2H]-	231.387	30932474
DeepCCS	[M+Na]+	206.619	30932474
AllCCS	[M+H]+	202.3	32859911
AllCCS	[M+H-H2O]+	199.9	32859911
AllCCS	[M+NH4]+	204.5	32859911
AllCCS	[M+Na]+	205.2	32859911
AllCCS	[M-H]-	201.2	32859911
AllCCS	[M+Na-2H]-	201.5	32859911
AllCCS	[M+HCOO]-	201.9	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.	9.18 minutes	32390414
Predicted by Siyang on May 30, 2022	14.3956 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2743.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	242.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	214.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	124.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	564.1 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	543.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	74.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1268.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	643.8 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	1413.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	440.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	216.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	158.2 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acidissiminol	CC(C)=CCC(O)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1	4045.4	Standard polar	33892256
Acidissiminol	CC(C)=CCC(O)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1	3272.7	Standard non polar	33892256
Acidissiminol	CC(C)=CCC(O)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1	3410.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acidissiminol,1TMS,isomer #1	CC(C)=CCC(O[Si](C)(C)C)/C(C)=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1	3440.1	Semi standard non polar	33892256
Acidissiminol,1TMS,isomer #2	CC(C)=CCC(O)/C(C)=C/COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1	3335.6	Semi standard non polar	33892256
Acidissiminol,2TMS,isomer #1	CC(C)=CCC(O[Si](C)(C)C)/C(C)=C/COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1	3267.2	Semi standard non polar	33892256
Acidissiminol,2TMS,isomer #1	CC(C)=CCC(O[Si](C)(C)C)/C(C)=C/COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1	3020.2	Standard non polar	33892256
Acidissiminol,1TBDMS,isomer #1	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1	3659.7	Semi standard non polar	33892256
Acidissiminol,1TBDMS,isomer #2	CC(C)=CCC(O)/C(C)=C/COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3575.5	Semi standard non polar	33892256
Acidissiminol,2TBDMS,isomer #1	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3681.2	Semi standard non polar	33892256
Acidissiminol,2TBDMS,isomer #1	CC(C)=CCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	3392.4	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 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5954000000-adbbe7912f0ce601b065	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acidissiminol GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-6952100000-b691d2c7754269437304	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acidissiminol 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 10V, Positive-QTOF	splash10-004l-0449000000-09327a5bb82cd17fdfe0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol 20V, Positive-QTOF	splash10-0a4i-2951000000-207982c23eb0d3dea01e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol 40V, Positive-QTOF	splash10-0pi0-5910000000-39d93c283edb887b7a0a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol 10V, Negative-QTOF	splash10-0006-0249000000-320e3bd77267b394b1eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol 20V, Negative-QTOF	splash10-006x-2792000000-bc0c781489cf2b229d88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol 40V, Negative-QTOF	splash10-00fu-4910000000-fd9711e4d42b96ca5fc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol 10V, Negative-QTOF	splash10-0006-0059000000-1dae2871eae5032f11db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol 20V, Negative-QTOF	splash10-006x-4938000000-8afaf4015a6b281471de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol 40V, Negative-QTOF	splash10-002f-9510000000-95a488ceaa3221893226	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol 10V, Positive-QTOF	splash10-0573-0559000000-2861d8644c0a294fa005	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol 20V, Positive-QTOF	splash10-000i-0935000000-c36716993cb3585e581c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acidissiminol 40V, Positive-QTOF	splash10-05i0-2920000000-c9b11a23e783a940cb09	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB018012

KNApSAcK ID

C00054389

Chemspider ID

35014616

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14506785

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

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 Acidissiminol (HMDB0038618)

MOL for HMDB0038618 (Acidissiminol)

3D MOL for HMDB0038618 (Acidissiminol)

3D SDF for HMDB0038618 (Acidissiminol)

3D-SDF for HMDB0038618 (Acidissiminol)

PDB for HMDB0038618 (Acidissiminol)

3D PDB for HMDB0038618 (Acidissiminol)

SMILES for HMDB0038618 (Acidissiminol)

INCHI for HMDB0038618 (Acidissiminol)

Structure for HMDB0038618 (Acidissiminol)

3D Structure for HMDB0038618 (Acidissiminol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra