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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:22:40 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040792

Secondary Accession Numbers

HMDB40792

Metabolite Identification

Common Name

Dihydroxyacidissiminol

Description

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

Structure

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


  Mrv0541 02241209492D          

 31 32  0  0  0  0            999 V2000
   -0.7626   -0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    1.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    2.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -1.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    1.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -2.1546    0.0000 O   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
 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
 23 31  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

HMDB0040792
     RDKit          3D
Dihydroxyacidissiminol
 64 65  0  0  0  0  0  0  0  0999 V2000
    1.9685   -0.0342   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -0.9748   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -2.0782   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.4758    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -1.6004   -0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -1.9404   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -1.0984   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -1.4206   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -2.5657   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -2.9477    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524   -2.4170    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -0.9839    1.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.1726    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7531   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675    1.2946    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    1.9907   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    3.3669   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417    4.0576    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770    3.3541    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875    1.9629    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -3.4079    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -3.0945    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.7169   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979   -0.6616   -2.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.5660   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360    0.7276   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895   -0.3597    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    1.9678    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    3.2355   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    1.8924    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489    1.9853    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.4801   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    0.3985   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    0.8553   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -2.7786    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -3.4480   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -2.7535    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -0.2028   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -0.7429   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671   -2.5470   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612   -4.0748    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790   -2.8627    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8949   -2.7820    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -0.5187    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8423    1.4493   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377    3.9274   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616    5.1504    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535    3.8748    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630    1.4543    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -4.3167    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -3.7677    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -1.5364   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -1.5780   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991    0.4399    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    1.4401   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332    0.7334   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9602   -0.1953    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307    4.0560    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    3.5640    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    3.1484   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    1.9079    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445    2.7476    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    0.9753    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700    1.7648   -0.7424 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
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 22  6  1  0
 20 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
M  END


  Mrv0541 02241209492D          

 31 32  0  0  0  0            999 V2000
   -0.7626   -0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    1.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    2.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -1.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    1.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -2.1546    0.0000 O   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
 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
 23 31  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>
HMDB0040792

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO5/c1-18(22(27)17-23(28)25(2,3)30)14-16-31-21-11-9-19(10-12-21)13-15-26-24(29)20-7-5-4-6-8-20/h4-12,14,22-23,27-28,30H,13,15-17H2,1-3H3,(H,26,29)/b18-14+

> <INCHI_KEY>
GDCAKUNBXRNADM-NBVRZTHBSA-N

> <FORMULA>
C25H33NO5

> <MOLECULAR_WEIGHT>
427.5332

> <EXACT_MASS>
427.235873171

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.78086809887115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.4799417136666664

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.470581459093975

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.688576890557076

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8394809210663693

> <JCHEM_POLAR_SURFACE_AREA>
99.02000000000001

> <JCHEM_REFRACTIVITY>
122.6042

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040792
     RDKit          3D
Dihydroxyacidissiminol
 64 65  0  0  0  0  0  0  0  0999 V2000
    1.9685   -0.0342   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -0.9748   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -2.0782   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.4758    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -1.6004   -0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -1.9404   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -1.0984   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -1.4206   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -2.5657   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -2.9477    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524   -2.4170    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -0.9839    1.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.1726    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7531   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675    1.2946    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    1.9907   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    3.3669   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417    4.0576    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770    3.3541    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875    1.9629    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -3.4079    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -3.0945    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.7169   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979   -0.6616   -2.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.5660   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360    0.7276   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895   -0.3597    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    1.9678    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    3.2355   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    1.8924    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489    1.9853    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.4801   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    0.3985   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    0.8553   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -2.7786    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -3.4480   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -2.7535    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -0.2028   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -0.7429   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671   -2.5470   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612   -4.0748    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790   -2.8627    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8949   -2.7820    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -0.5187    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8423    1.4493   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377    3.9274   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616    5.1504    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535    3.8748    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630    1.4543    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -4.3167    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -3.7677    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -1.5364   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -1.5780   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991    0.4399    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    1.4401   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332    0.7334   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9602   -0.1953    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307    4.0560    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    3.5640    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    3.1484   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    1.9079    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445    2.7476    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    0.9753    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700    1.7648   -0.7424 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
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 22  6  1  0
 20 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  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      -1.423  -0.185   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.063   0.432   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.063   2.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.299   2.784   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.660   2.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.660   0.680   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.298  -0.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.536   0.432   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.784   2.041   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.898   2.784   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.898   4.269   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -7.983  -2.537   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.621  -1.794   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.260  -2.537   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.899  -1.794   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.899  -0.556   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.983   0.432   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.621  -0.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.384   0.680   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.384   2.041   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.023   2.908   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.032  -4.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.660  -2.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.299  -2.537   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.745   2.784   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.983   2.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.983   0.432   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.745  -0.309   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.383   0.432   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.383   2.041   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.919  -4.022   0.000  0.00  0.00           O+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                                                            
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   22   24   31                                             
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                                                  
CONECT   31   23                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0040792
HETATM    1  C1  UNL     1       1.969  -0.034  -1.241  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.988  -0.975  -0.690  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.548  -2.078  -0.097  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.147  -2.476   0.075  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.194  -1.600  -0.439  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.144  -1.940  -0.296  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.141  -1.098  -0.793  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.466  -1.421  -0.660  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.883  -2.566  -0.043  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.325  -2.948   0.122  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.852  -2.417   1.420  1.00  0.00           C  
HETATM   12  N1  UNL     1      -5.780  -0.984   1.517  1.00  0.00           N  
HETATM   13  C11 UNL     1      -6.489  -0.173   0.606  1.00  0.00           C  
HETATM   14  O2  UNL     1      -7.191  -0.753  -0.292  1.00  0.00           O  
HETATM   15  C12 UNL     1      -6.468   1.295   0.630  1.00  0.00           C  
HETATM   16  C13 UNL     1      -7.242   1.991  -0.270  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.218   3.367  -0.245  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.442   4.058   0.655  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.677   3.354   1.544  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.687   1.963   1.534  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.902  -3.408   0.453  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.567  -3.094   0.325  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.443  -0.717  -0.783  1.00  0.00           C  
HETATM   24  O3  UNL     1       4.898  -0.662  -2.087  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.846   0.566  -0.094  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.336   0.728  -0.249  1.00  0.00           C  
HETATM   27  O4  UNL     1       6.990  -0.360   0.336  1.00  0.00           O  
HETATM   28  C23 UNL     1       6.854   1.968   0.442  1.00  0.00           C  
HETATM   29  C24 UNL     1       6.280   3.235  -0.101  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.684   1.892   1.939  1.00  0.00           C  
HETATM   31  O5  UNL     1       8.249   1.985   0.209  1.00  0.00           O  
HETATM   32  H1  UNL     1       1.396  -0.480  -2.072  1.00  0.00           H  
HETATM   33  H2  UNL     1       1.365   0.398  -0.442  1.00  0.00           H  
HETATM   34  H3  UNL     1       2.484   0.855  -1.718  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.304  -2.779   0.313  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.021  -3.448  -0.489  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.900  -2.753   1.132  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.817  -0.203  -1.275  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.204  -0.743  -1.059  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.867  -2.547  -0.749  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.361  -4.075   0.141  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.279  -2.863   2.274  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.895  -2.782   1.566  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.200  -0.519   2.267  1.00  0.00           H  
HETATM   45  H14 UNL     1      -7.842   1.449  -0.967  1.00  0.00           H  
HETATM   46  H15 UNL     1      -7.838   3.927  -0.966  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.462   5.150   0.630  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.054   3.875   2.267  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.063   1.454   2.260  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.229  -4.317   0.942  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.820  -3.768   0.720  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.982  -1.536  -0.268  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.038  -1.578  -2.422  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.599   0.440   0.980  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.302   1.440  -0.454  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.633   0.733  -1.317  1.00  0.00           H  
HETATM   57  H26 UNL     1       7.960  -0.195   0.427  1.00  0.00           H  
HETATM   58  H27 UNL     1       7.031   4.056   0.078  1.00  0.00           H  
HETATM   59  H28 UNL     1       5.348   3.564   0.402  1.00  0.00           H  
HETATM   60  H29 UNL     1       6.181   3.148  -1.195  1.00  0.00           H  
HETATM   61  H30 UNL     1       5.619   1.908   2.248  1.00  0.00           H  
HETATM   62  H31 UNL     1       7.245   2.748   2.381  1.00  0.00           H  
HETATM   63  H32 UNL     1       7.201   0.975   2.314  1.00  0.00           H  
HETATM   64  H33 UNL     1       8.370   1.765  -0.742  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   23
CONECT    3    4   35
CONECT    4    5   36   37
CONECT    5    6
CONECT    6    7    7   22
CONECT    7    8   38
CONECT    8    9    9   39
CONECT    9   10   21
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44
CONECT   13   14   14   15
CONECT   15   16   16   20
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   20   48
CONECT   20   49
CONECT   21   22   22   50
CONECT   22   51
CONECT   23   24   25   52
CONECT   24   53
CONECT   25   26   54   55
CONECT   26   27   28   56
CONECT   27   57
CONECT   28   29   30   31
CONECT   29   58   59   60
CONECT   30   61   62   63
CONECT   31   64
END

HMDB0040792
     RDKit          3D
Dihydroxyacidissiminol
 64 65  0  0  0  0  0  0  0  0999 V2000
    1.9685   -0.0342   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -0.9748   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -2.0782   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.4758    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -1.6004   -0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -1.9404   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -1.0984   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -1.4206   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -2.5657   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -2.9477    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524   -2.4170    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -0.9839    1.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.1726    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7531   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675    1.2946    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    1.9907   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    3.3669   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417    4.0576    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770    3.3541    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875    1.9629    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -3.4079    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -3.0945    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.7169   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979   -0.6616   -2.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.5660   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360    0.7276   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895   -0.3597    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    1.9678    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    3.2355   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    1.8924    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489    1.9853    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.4801   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    0.3985   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    0.8553   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -2.7786    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -3.4480   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -2.7535    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -0.2028   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -0.7429   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671   -2.5470   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612   -4.0748    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790   -2.8627    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8949   -2.7820    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -0.5187    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8423    1.4493   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377    3.9274   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616    5.1504    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535    3.8748    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630    1.4543    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -4.3167    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -3.7677    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -1.5364   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -1.5780   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991    0.4399    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    1.4401   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332    0.7334   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9602   -0.1953    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307    4.0560    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    3.5640    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    3.1484   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    1.9079    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445    2.7476    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    0.9753    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700    1.7648   -0.7424 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
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  8  9  2  0
  9 10  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₅H₃₃NO₅

Average Molecular Weight

427.5332

Monoisotopic Molecular Weight

427.235873171

IUPAC Name

N-[2-(4-{[(2E)-4,6,7-trihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}phenyl)ethyl]benzamide

Traditional Name

N-[2-(4-{[(2E)-4,6,7-trihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}phenyl)ethyl]benzamide

CAS Registry Number

160387-10-0

SMILES

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

InChI Identifier

InChI=1S/C25H33NO5/c1-18(22(27)17-23(28)25(2,3)30)14-16-31-21-11-9-19(10-12-21)13-15-26-24(29)20-7-5-4-6-8-20/h4-12,14,22-23,27-28,30H,13,15-17H2,1-3H3,(H,26,29)/b18-14+

InChI Key

GDCAKUNBXRNADM-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
Tertiary alcohol
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Polyol
Ether
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040792)

Cellular substructure

Membrane (HMDB: HMDB0040792)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040792)

Source

Exogenous

Food

Food (HMDB: HMDB0040792)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0040792)

Not Available

Nutrient (HMDB: HMDB0040792)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040792)

Emulsifier (HMDB: HMDB0040792)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0066 g/L	ALOGPS
logP	2.82	ALOGPS
logP	2.48	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.02 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	122.6 m³·mol⁻¹	ChemAxon
Polarizability	48.78 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]+	200.061	31661259
DarkChem	[M-H]-	196.452	31661259
DeepCCS	[M+H]+	206.009	30932474
DeepCCS	[M-H]-	203.651	30932474
DeepCCS	[M-2H]-	237.008	30932474
DeepCCS	[M+Na]+	212.236	30932474
AllCCS	[M+H]+	207.8	32859911
AllCCS	[M+H-H2O]+	205.7	32859911
AllCCS	[M+NH4]+	209.8	32859911
AllCCS	[M+Na]+	210.3	32859911
AllCCS	[M-H]-	203.1	32859911
AllCCS	[M+Na-2H]-	204.4	32859911
AllCCS	[M+HCOO]-	205.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroxyacidissiminol	C\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O)C(C)(C)O	4739.6	Standard polar	33892256
Dihydroxyacidissiminol	C\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O)C(C)(C)O	3467.9	Standard non polar	33892256
Dihydroxyacidissiminol	C\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O)C(C)(C)O	3676.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroxyacidissiminol,1TMS,isomer #1	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O)C(C)(C)O)O[Si](C)(C)C	3722.7	Semi standard non polar	33892256
Dihydroxyacidissiminol,1TMS,isomer #2	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O[Si](C)(C)C)C(C)(C)O	3699.0	Semi standard non polar	33892256
Dihydroxyacidissiminol,1TMS,isomer #3	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O)C(C)(C)O[Si](C)(C)C	3757.8	Semi standard non polar	33892256
Dihydroxyacidissiminol,1TMS,isomer #4	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(O)CC(O)C(C)(C)O	3674.2	Semi standard non polar	33892256
Dihydroxyacidissiminol,2TMS,isomer #1	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C	3622.2	Semi standard non polar	33892256
Dihydroxyacidissiminol,2TMS,isomer #2	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	3665.4	Semi standard non polar	33892256
Dihydroxyacidissiminol,2TMS,isomer #3	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(CC(O)C(C)(C)O)O[Si](C)(C)C	3558.0	Semi standard non polar	33892256
Dihydroxyacidissiminol,2TMS,isomer #4	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3649.1	Semi standard non polar	33892256
Dihydroxyacidissiminol,2TMS,isomer #5	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(O)CC(O[Si](C)(C)C)C(C)(C)O	3538.2	Semi standard non polar	33892256
Dihydroxyacidissiminol,2TMS,isomer #6	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(O)CC(O)C(C)(C)O[Si](C)(C)C	3595.6	Semi standard non polar	33892256
Dihydroxyacidissiminol,3TMS,isomer #1	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	3597.9	Semi standard non polar	33892256
Dihydroxyacidissiminol,3TMS,isomer #2	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C	3486.7	Semi standard non polar	33892256
Dihydroxyacidissiminol,3TMS,isomer #3	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	3533.7	Semi standard non polar	33892256
Dihydroxyacidissiminol,3TMS,isomer #4	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3503.5	Semi standard non polar	33892256
Dihydroxyacidissiminol,4TMS,isomer #1	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	3486.0	Semi standard non polar	33892256
Dihydroxyacidissiminol,4TMS,isomer #1	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	3199.1	Standard non polar	33892256
Dihydroxyacidissiminol,1TBDMS,isomer #1	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C	3951.0	Semi standard non polar	33892256
Dihydroxyacidissiminol,1TBDMS,isomer #2	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O	3929.2	Semi standard non polar	33892256
Dihydroxyacidissiminol,1TBDMS,isomer #3	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C	4008.7	Semi standard non polar	33892256
Dihydroxyacidissiminol,1TBDMS,isomer #4	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(O)CC(O)C(C)(C)O	3920.8	Semi standard non polar	33892256
Dihydroxyacidissiminol,2TBDMS,isomer #1	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4057.5	Semi standard non polar	33892256
Dihydroxyacidissiminol,2TBDMS,isomer #2	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4115.0	Semi standard non polar	33892256
Dihydroxyacidissiminol,2TBDMS,isomer #3	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(CC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C	3990.2	Semi standard non polar	33892256
Dihydroxyacidissiminol,2TBDMS,isomer #4	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	4095.3	Semi standard non polar	33892256
Dihydroxyacidissiminol,2TBDMS,isomer #5	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O	3989.7	Semi standard non polar	33892256
Dihydroxyacidissiminol,2TBDMS,isomer #6	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(O)CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C	4074.0	Semi standard non polar	33892256
Dihydroxyacidissiminol,3TBDMS,isomer #1	C/C(=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4197.1	Semi standard non polar	33892256
Dihydroxyacidissiminol,3TBDMS,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(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4081.3	Semi standard non polar	33892256
Dihydroxyacidissiminol,3TBDMS,isomer #3	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4142.9	Semi standard non polar	33892256
Dihydroxyacidissiminol,3TBDMS,isomer #4	C/C(=C\COC1=CC=C(CCN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1)C(O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	4135.4	Semi standard non polar	33892256
Dihydroxyacidissiminol,4TBDMS,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(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4281.3	Semi standard non polar	33892256
Dihydroxyacidissiminol,4TBDMS,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(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3907.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyacidissiminol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9625400000-f9b0cdaf1918add7b3a6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyacidissiminol GC-MS (3 TMS) - 70eV, Positive	splash10-056r-4921055000-cbbc83653f94970ff1ff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyacidissiminol 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 - Dihydroxyacidissiminol 10V, Positive-QTOF	splash10-08i3-0719800000-9c812e389f658082be81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 20V, Positive-QTOF	splash10-0a4i-4945100000-62e272ac6a50fb5f58a4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 40V, Positive-QTOF	splash10-0a4i-7931000000-465b78356fbb05c45dfe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 10V, Negative-QTOF	splash10-004i-1234900000-d941a5248ca6a7edccec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 20V, Negative-QTOF	splash10-000f-6794200000-1f50ffca06612085be37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 40V, Negative-QTOF	splash10-00dl-8920000000-f317499790f33852059c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 10V, Positive-QTOF	splash10-01ox-2449600000-4117fe659ae02ba04548	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 20V, Positive-QTOF	splash10-052f-4349100000-7f7f206205d675f01e41	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 40V, Positive-QTOF	splash10-05dl-3910000000-e30d5997bc4b24dbb961	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 10V, Negative-QTOF	splash10-004i-1110900000-f28d2db85b70fdf87038	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 20V, Negative-QTOF	splash10-0a4i-9113100000-91671de9173e284ae201	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyacidissiminol 40V, Negative-QTOF	splash10-002f-9431000000-d327dc9c8039ab6633fa	2021-09-24	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

FDB020608

KNApSAcK ID

C00054392

Chemspider ID

35015028

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101676196

PDB ID

Not Available

ChEBI ID

175474

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 Dihydroxyacidissiminol (HMDB0040792)

MOL for HMDB0040792 (Dihydroxyacidissiminol)

3D MOL for HMDB0040792 (Dihydroxyacidissiminol)

3D SDF for HMDB0040792 (Dihydroxyacidissiminol)

3D-SDF for HMDB0040792 (Dihydroxyacidissiminol)

PDB for HMDB0040792 (Dihydroxyacidissiminol)

3D PDB for HMDB0040792 (Dihydroxyacidissiminol)

SMILES for HMDB0040792 (Dihydroxyacidissiminol)

INCHI for HMDB0040792 (Dihydroxyacidissiminol)

Structure for HMDB0040792 (Dihydroxyacidissiminol)

3D Structure for HMDB0040792 (Dihydroxyacidissiminol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra