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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:14:20 UTC

Update Date

2021-09-26 23:01:36 UTC

HMDB ID

HMDB0250255

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cimiracemate A

Description

3-(3,4-dihydroxyphenyl)-2-oxopropyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review a significant number of articles have been published on 3-(3,4-dihydroxyphenyl)-2-oxopropyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cimiracemate a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cimiracemate A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004161503452D          

 26 27  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0250255
     RDKit          3D
Cimiracemate A
 44 45  0  0  0  0  0  0  0  0999 V2000
    8.7906   -0.6948   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    0.4345   -0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    0.1919   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -1.0393   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.1962   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.1175   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.3206   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.6596    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    0.5369    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -0.5842   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    1.5444    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    1.5205    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.4678    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.4669    1.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    0.5554    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964   -0.1121    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751   -1.4442    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651   -1.9706   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9094   -1.1423   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7927   -1.7136   -2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121    0.2263   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4565    1.0374   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400    0.7029   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    1.1108    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    1.2775    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583    2.5322    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -1.5250    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7643   -0.9178   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8519   -0.3682   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -1.9032   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -2.1848   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -1.3056   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.6401    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    1.5423   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.5134    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    0.0762    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948    1.6268    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -2.1622    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3104   -3.0328   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111   -1.0719   -2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2934    2.0544   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    1.7954   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    1.9767    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    3.3473    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END

  Mrv1533004161503452D          

 26 27  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250255

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=CC(=O)OCC(=O)CC2=CC=C(O)C(O)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-25-18-6-3-12(9-17(18)23)4-7-19(24)26-11-14(20)8-13-2-5-15(21)16(22)10-13/h2-7,9-10,21-23H,8,11H2,1H3

> <INCHI_KEY>
BZBZUGSXRITWQR-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.346

> <EXACT_MASS>
358.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.658053945515434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-oxopropyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.0888950693333337

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.930105236365556

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.164661363122722

> <JCHEM_PKA_STRONGEST_BASIC>
-4.884428246129585

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
94.5925

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-oxopropyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250255
     RDKit          3D
Cimiracemate A
 44 45  0  0  0  0  0  0  0  0999 V2000
    8.7906   -0.6948   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    0.4345   -0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    0.1919   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -1.0393   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.1962   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.1175   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.3206   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.6596    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    0.5369    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -0.5842   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    1.5444    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    1.5205    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.4678    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.4669    1.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    0.5554    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964   -0.1121    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751   -1.4442    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651   -1.9706   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9094   -1.1423   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7927   -1.7136   -2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121    0.2263   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4565    1.0374   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400    0.7029   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    1.1108    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    1.2775    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583    2.5322    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -1.5250    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7643   -0.9178   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8519   -0.3682   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -1.9032   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -2.1848   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -1.3056   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.6401    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    1.5423   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.5134    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    0.0762    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948    1.6268    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -2.1622    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3104   -3.0328   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111   -1.0719   -2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2934    2.0544   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    1.7954   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    1.9767    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    3.3473    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24    6   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0250255
HETATM    1  C1  UNL     1       8.791  -0.695  -0.487  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.934   0.434  -0.229  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.576   0.192  -0.215  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.043  -1.039  -0.414  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.650  -1.196  -0.378  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.797  -0.118  -0.140  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.352  -0.321  -0.115  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.563   0.660   0.206  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.101   0.537   0.247  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.382  -0.584  -0.076  1.00  0.00           O  
HETATM   11  O3  UNL     1      -0.731   1.544   0.603  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.091   1.521   0.646  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.758   0.468   1.447  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.112  -0.467   1.851  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.220   0.555   1.752  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.096  -0.112   0.789  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.275  -1.444   0.669  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.165  -1.971  -0.264  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.909  -1.142  -1.119  1.00  0.00           C  
HETATM   20  O5  UNL     1      -7.793  -1.714  -2.036  1.00  0.00           O  
HETATM   21  C16 UNL     1      -6.712   0.226  -0.985  1.00  0.00           C  
HETATM   22  O6  UNL     1      -7.456   1.037  -1.843  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.840   0.703  -0.064  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.388   1.111   0.056  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.756   1.278   0.021  1.00  0.00           C  
HETATM   26  O7  UNL     1       6.358   2.532   0.221  1.00  0.00           O  
HETATM   27  H1  UNL     1       8.494  -1.525   0.171  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.764  -0.918  -1.551  1.00  0.00           H  
HETATM   29  H3  UNL     1       9.852  -0.368  -0.260  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.658  -1.903  -0.599  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.254  -2.185  -0.537  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.979  -1.306  -0.360  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.959   1.640   0.479  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.560   1.542  -0.397  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.450   2.513   1.063  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.437   0.076   2.751  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.495   1.627   1.874  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.710  -2.162   1.314  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.310  -3.033  -0.362  1.00  0.00           H  
HETATM   40  H14 UNL     1      -8.311  -1.072  -2.618  1.00  0.00           H  
HETATM   41  H15 UNL     1      -7.293   2.054  -1.737  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.726   1.795  -0.006  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.789   1.977   0.233  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.778   3.347   0.398  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   24
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   34   35
CONECT   13   14   14   15
CONECT   15   16   36   37
CONECT   16   17   17   23
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   19   20   21
CONECT   20   40
CONECT   21   22   23   23
CONECT   22   41
CONECT   23   42
CONECT   24   25   25   43
CONECT   25   26
CONECT   26   44
END

HMDB0250255
     RDKit          3D
Cimiracemate A
 44 45  0  0  0  0  0  0  0  0999 V2000
    8.7906   -0.6948   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    0.4345   -0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    0.1919   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -1.0393   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.1962   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.1175   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.3206   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.6596    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    0.5369    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -0.5842   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    1.5444    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    1.5205    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.4678    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.4669    1.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    0.5554    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964   -0.1121    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751   -1.4442    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651   -1.9706   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9094   -1.1423   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7927   -1.7136   -2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121    0.2263   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4565    1.0374   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400    0.7029   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    1.1108    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    1.2775    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583    2.5322    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -1.5250    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7643   -0.9178   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8519   -0.3682   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -1.9032   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -2.1848   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -1.3056   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.6401    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    1.5423   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.5134    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    0.0762    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948    1.6268    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -2.1622    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3104   -3.0328   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111   -1.0719   -2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2934    2.0544   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    1.7954   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    1.9767    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    3.3473    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-2-oxopropyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₁₉H₁₈O₇

Average Molecular Weight

358.346

Monoisotopic Molecular Weight

358.10525292

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-oxopropyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

Traditional Name

3-(3,4-dihydroxyphenyl)-2-oxopropyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=CC(=O)OCC(=O)CC2=CC=C(O)C(O)=C2)C=C1O

InChI Identifier

InChI=1S/C19H18O7/c1-25-18-6-3-12(9-17(18)23)4-7-19(24)26-11-14(20)8-13-2-5-15(21)16(22)10-13/h2-7,9-10,21-23H,8,11H2,1H3

InChI Key

BZBZUGSXRITWQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Methoxyphenol
Anisole
Catechol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alpha-acyloxy ketone
Alkyl aryl ether
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	3.18	ALOGPS
logP	3.09	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.16	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.59 m³·mol⁻¹	ChemAxon
Polarizability	35.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.105	30932474
DeepCCS	[M-H]-	174.679	30932474
DeepCCS	[M-2H]-	209.039	30932474
DeepCCS	[M+Na]+	185.022	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.4	32859911
AllCCS	[M+NH4]+	186.7	32859911
AllCCS	[M+Na]+	187.5	32859911
AllCCS	[M-H]-	183.9	32859911
AllCCS	[M+Na-2H]-	183.7	32859911
AllCCS	[M+HCOO]-	183.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cimiracemate A	COC1=CC=C(C=CC(=O)OCC(=O)CC2=CC=C(O)C(O)=C2)C=C1O	5718.5	Standard polar	33892256
Cimiracemate A	COC1=CC=C(C=CC(=O)OCC(=O)CC2=CC=C(O)C(O)=C2)C=C1O	3363.7	Standard non polar	33892256
Cimiracemate A	COC1=CC=C(C=CC(=O)OCC(=O)CC2=CC=C(O)C(O)=C2)C=C1O	3484.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cimiracemate A,4TMS,isomer #1	COC1=CC=C(C=CC(=O)OCC(=CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3508.8	Semi standard non polar	33892256
Cimiracemate A,4TMS,isomer #1	COC1=CC=C(C=CC(=O)OCC(=CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3542.7	Standard non polar	33892256
Cimiracemate A,4TMS,isomer #1	COC1=CC=C(C=CC(=O)OCC(=CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3659.9	Standard polar	33892256
Cimiracemate A,4TMS,isomer #2	COC1=CC=C(C=CC(=O)OC=C(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3475.0	Semi standard non polar	33892256
Cimiracemate A,4TMS,isomer #2	COC1=CC=C(C=CC(=O)OC=C(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3329.0	Standard non polar	33892256
Cimiracemate A,4TMS,isomer #2	COC1=CC=C(C=CC(=O)OC=C(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3626.1	Standard polar	33892256
Cimiracemate A,4TBDMS,isomer #1	COC1=CC=C(C=CC(=O)OCC(=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4456.4	Semi standard non polar	33892256
Cimiracemate A,4TBDMS,isomer #1	COC1=CC=C(C=CC(=O)OCC(=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4312.2	Standard non polar	33892256
Cimiracemate A,4TBDMS,isomer #1	COC1=CC=C(C=CC(=O)OCC(=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3882.8	Standard polar	33892256
Cimiracemate A,4TBDMS,isomer #2	COC1=CC=C(C=CC(=O)OC=C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4333.9	Semi standard non polar	33892256
Cimiracemate A,4TBDMS,isomer #2	COC1=CC=C(C=CC(=O)OC=C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4075.7	Standard non polar	33892256
Cimiracemate A,4TBDMS,isomer #2	COC1=CC=C(C=CC(=O)OC=C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3847.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0900000000-6a3faea93354a753636b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cimiracemate A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Cimiracemate A 10V, Positive-QTOF	splash10-0a6r-0709000000-ebc112e87effa61ae5ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimiracemate A 20V, Positive-QTOF	splash10-00xv-0924000000-7585206554cdc85d26bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimiracemate A 40V, Positive-QTOF	splash10-00fr-1900000000-f5d77726e910272c3edb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimiracemate A 10V, Negative-QTOF	splash10-0a4i-0509000000-c21adcf0f47f760ba315	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimiracemate A 20V, Negative-QTOF	splash10-00di-0901000000-c193b442a79711c9c12b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cimiracemate A 40V, Negative-QTOF	splash10-000t-0900000000-b981a49e3474b9c35840	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78384675

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cimiracemate A (HMDB0250255)

MOL for HMDB0250255 (Cimiracemate A)

3D MOL for HMDB0250255 (Cimiracemate A)

3D SDF for HMDB0250255 (Cimiracemate A)

3D-SDF for HMDB0250255 (Cimiracemate A)

PDB for HMDB0250255 (Cimiracemate A)

3D PDB for HMDB0250255 (Cimiracemate A)

SMILES for HMDB0250255 (Cimiracemate A)

INCHI for HMDB0250255 (Cimiracemate A)

Structure for HMDB0250255 (Cimiracemate A)

3D Structure for HMDB0250255 (Cimiracemate A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra