Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:35 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030552

Secondary Accession Numbers

HMDB30552

Metabolite Identification

Common Name

Thelephoric acid

Description

Thelephoric acid, also known as thelephate, belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Thelephoric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). It is derived from atromentin, and its precusor can be from cyclovariegatin. Outside of the human body, thelephoric acid has been detected, but not quantified in, mushrooms. This could make thelephoric acid a potential biomarker for the consumption of these foods. Fragmentation patterns have suggested that polymers of thelephoric acid exists. Chemicals that inhibit prolyl endopeptidase have attracted research interest due to their potential therapeutic effects. Thelephoric acid has been shown to inhibit prolyl endopeptidase, an enzyme that has a role in processing proteins (specifically, amyloid precursor protein) in Alzheimer's disease.

Structure

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


  Mrv0541 05061305202D          

 26 30  0  0  0  0            999 V2000
    7.6570    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0160    2.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5259    0.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    1.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    2.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925    0.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  2  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0030552
     RDKit          3D
Thelephoric acid
 34 38  0  0  0  0  0  0  0  0999 V2000
    0.9988   -0.8351   -2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -0.4295   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.3388   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.5991   -1.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.3566   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -0.4770   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384   -0.1363   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.2707   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668    0.3160    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224    0.6539    1.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    0.4258    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    0.0957   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.1096    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    0.4872    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    0.8938    2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    0.3980    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    0.6647    1.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.4162    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.5247    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    0.1831    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260    0.2989    1.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -0.2622   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265   -0.6155   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -0.3794   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -0.0351   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -0.0507   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -0.8309   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5440   -0.0476   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373    0.9869    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    0.7752    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.8776    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    0.0794    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008   -0.5572   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -0.7241   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26  2  1  0
 13  3  2  0
 26 16  2  0
 12  5  1  0
 25 18  1  0
  6 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 19 31  1  0
 21 32  1  0
 23 33  1  0
 24 34  1  0
M  END


  Mrv0541 05061305202D          

 26 30  0  0  0  0            999 V2000
    7.6570    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0160    2.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5259    0.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    1.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    2.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925    0.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  2  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030552

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=C2C=C(O)C(O)=C3)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H

> <INCHI_KEY>
PDICCECAPKBDBB-UHFFFAOYSA-N

> <FORMULA>
C18H8O8

> <MOLECULAR_WEIGHT>
352.2513

> <EXACT_MASS>
352.021917232

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97618334260318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.8626938366666663

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.41383839162746

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812415149006619

> <JCHEM_PKA_STRONGEST_BASIC>
-4.675627526802406

> <JCHEM_POLAR_SURFACE_AREA>
141.33999999999997

> <JCHEM_REFRACTIVITY>
86.5118

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030552
     RDKit          3D
Thelephoric acid
 34 38  0  0  0  0  0  0  0  0999 V2000
    0.9988   -0.8351   -2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -0.4295   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.3388   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.5991   -1.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.3566   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -0.4770   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384   -0.1363   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.2707   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668    0.3160    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224    0.6539    1.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    0.4258    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    0.0957   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.1096    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    0.4872    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    0.8938    2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    0.3980    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    0.6647    1.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.4162    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.5247    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    0.1831    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260    0.2989    1.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -0.2622   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265   -0.6155   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -0.3794   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -0.0351   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -0.0507   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -0.8309   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5440   -0.0476   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373    0.9869    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    0.7752    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.8776    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    0.0794    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008   -0.5572   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -0.7241   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26  2  1  0
 13  3  2  0
 26 16  2  0
 12  5  1  0
 25 18  1  0
  6 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 19 31  1  0
 21 32  1  0
 23 33  1  0
 24 34  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.293   3.641   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.139   0.712   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.245   0.712   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.188   3.641   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.263   2.497   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.170   1.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.799   3.321   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.633   1.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.275   1.857   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.157   2.497   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.738   1.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.694   3.321   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.723   2.497   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.710   1.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.692   3.641   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.740   0.712   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.247   1.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.186   3.321   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.830   4.466   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.603  -0.112   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      17.782   1.536   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.651   2.817   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.168   5.106   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.264  -0.752   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.493   0.127   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.940   4.227   0.000  0.00  0.00           O+0
CONECT    1    5    7                                                       
CONECT    2    6    8                                                       
CONECT    3    9   11                                                       
CONECT    4   10   12                                                       
CONECT    5    1   11   13                                                  
CONECT    6    2   12   14                                                  
CONECT    7    1    9   19                                                  
CONECT    8    2   10   20                                                  
CONECT    9    3    7   21                                                  
CONECT   10    4    8   22                                                  
CONECT   11    3    5   25                                                  
CONECT   12    4    6   26                                                  
CONECT   13    5   15   17                                                  
CONECT   14    6   16   18                                                  
CONECT   15   13   18   23                                                  
CONECT   16   14   17   24                                                  
CONECT   17   13   16   25                                                  
CONECT   18   14   15   26                                                  
CONECT   19    7                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   11   17                                                       
CONECT   26   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0030552
HETATM    1  O1  UNL     1       0.999  -0.835  -2.354  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.497  -0.429  -1.261  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.950  -0.339  -1.103  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.965  -0.599  -1.891  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.106  -0.357  -1.292  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.415  -0.477  -1.711  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.438  -0.136  -0.832  1.00  0.00           C  
HETATM    8  O3  UNL     1      -6.742  -0.271  -1.289  1.00  0.00           O  
HETATM    9  C6  UNL     1      -5.167   0.316   0.441  1.00  0.00           C  
HETATM   10  O4  UNL     1      -6.222   0.654   1.310  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.848   0.426   0.831  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.803   0.096  -0.017  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.428   0.110   0.110  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.556   0.487   1.215  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.015   0.894   2.313  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.901   0.398   1.061  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.912   0.665   1.867  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.054   0.416   1.251  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.371   0.525   1.638  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.407   0.183   0.757  1.00  0.00           C  
HETATM   21  O7  UNL     1       6.726   0.299   1.164  1.00  0.00           O  
HETATM   22  C15 UNL     1       5.066  -0.262  -0.501  1.00  0.00           C  
HETATM   23  O8  UNL     1       6.026  -0.615  -1.419  1.00  0.00           O  
HETATM   24  C16 UNL     1       3.731  -0.379  -0.913  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.767  -0.035  -0.020  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.373  -0.051  -0.153  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.641  -0.831  -2.707  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.544  -0.048  -0.722  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.037   0.987   2.246  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.587   0.775   1.818  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.645   0.878   2.635  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.525   0.079   0.606  1.00  0.00           H  
HETATM   33  H7  UNL     1       7.001  -0.557  -1.194  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.463  -0.724  -1.886  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4   13   13
CONECT    4    5
CONECT    5    6    6   12
CONECT    6    7   27
CONECT    7    8    9    9
CONECT    8   28
CONECT    9   10   11
CONECT   10   29
CONECT   11   12   12   30
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   26   26
CONECT   17   18
CONECT   18   19   19   25
CONECT   19   20   31
CONECT   20   21   22   22
CONECT   21   32
CONECT   22   23   24
CONECT   23   33
CONECT   24   25   25   34
CONECT   25   26
END

HMDB0030552
     RDKit          3D
Thelephoric acid
 34 38  0  0  0  0  0  0  0  0999 V2000
    0.9988   -0.8351   -2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -0.4295   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.3388   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.5991   -1.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.3566   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -0.4770   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384   -0.1363   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.2707   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668    0.3160    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224    0.6539    1.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    0.4258    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    0.0957   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.1096    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    0.4872    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    0.8938    2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    0.3980    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    0.6647    1.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.4162    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.5247    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    0.1831    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260    0.2989    1.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -0.2622   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265   -0.6155   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -0.3794   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -0.0351   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -0.0507   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -0.8309   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5440   -0.0476   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373    0.9869    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    0.7752    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.8776    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    0.0794    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008   -0.5572   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -0.7241   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26  2  1  0
 13  3  2  0
 26 16  2  0
 12  5  1  0
 25 18  1  0
  6 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 19 31  1  0
 21 32  1  0
 23 33  1  0
 24 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Thelephate	Generator
Thelephic acid	Generator
2,3,8,9-Tetrahydroxybenzo[1,2-b:4,5-b']bisbenzofuran-6,12-dione, 9ci	HMDB

Chemical Formula

C₁₈H₈O₈

Average Molecular Weight

352.2513

Monoisotopic Molecular Weight

352.021917232

IUPAC Name

6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione

Traditional Name

6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione

CAS Registry Number

479-64-1

SMILES

OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=C2C=C(O)C(O)=C3)C1=O

InChI Identifier

InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H

InChI Key

PDICCECAPKBDBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030552)

Cellular substructure

Membrane (HMDB: HMDB0030552)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030552)

Source

Endogenous

Endogenous (HMDB: HMDB0030552)

Plant

Plant (HMDB: HMDB0030552)

Exogenous

Food

Food (HMDB: HMDB0030552)

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °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	0.19 g/L	ALOGPS
logP	2.71	ALOGPS
logP	1.86	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.34 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.51 m³·mol⁻¹	ChemAxon
Polarizability	33.98 Å³	ChemAxon
Number of Rings	5	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]+	178.479	31661259
DarkChem	[M-H]-	178.17	31661259
DeepCCS	[M+H]+	181.301	30932474
DeepCCS	[M-H]-	178.944	30932474
DeepCCS	[M-2H]-	212.544	30932474
DeepCCS	[M+Na]+	187.772	30932474
AllCCS	[M+H]+	180.3	32859911
AllCCS	[M+H-H2O]+	177.0	32859911
AllCCS	[M+NH4]+	183.3	32859911
AllCCS	[M+Na]+	184.2	32859911
AllCCS	[M-H]-	178.4	32859911
AllCCS	[M+Na-2H]-	177.3	32859911
AllCCS	[M+HCOO]-	176.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thelephoric acid	OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=C2C=C(O)C(O)=C3)C1=O	4541.6	Standard polar	33892256
Thelephoric acid	OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=C2C=C(O)C(O)=C3)C1=O	3326.8	Standard non polar	33892256
Thelephoric acid	OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=C2C=C(O)C(O)=C3)C1=O	3782.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thelephoric acid,1TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=CC(O)=C(O)C=C23)C1=O	3738.8	Semi standard non polar	33892256
Thelephoric acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)OC1=C2C(=O)C2=C(C1=O)C1=CC(O)=C(O)C=C1O2	3740.7	Semi standard non polar	33892256
Thelephoric acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=C(O2)C(=O)C2=C(OC3=CC(O)=C(O)C=C23)C1=O	3599.4	Semi standard non polar	33892256
Thelephoric acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=CC(O[Si](C)(C)C)=C(O)C=C23)C1=O	3769.6	Semi standard non polar	33892256
Thelephoric acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=CC(O)=C(O[Si](C)(C)C)C=C23)C1=O	3779.9	Semi standard non polar	33892256
Thelephoric acid,2TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C=C1O)OC1=C2C(=O)C2=C(C1=O)C1=CC(O[Si](C)(C)C)=C(O)C=C1O2	3791.7	Semi standard non polar	33892256
Thelephoric acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C23)C1=O	3665.7	Semi standard non polar	33892256
Thelephoric acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)OC1=C2C(=O)C2=C(C1=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O2	3690.6	Semi standard non polar	33892256
Thelephoric acid,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=C(O2)C(=O)C2=C(OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C23)C1=O	3596.6	Semi standard non polar	33892256
Thelephoric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=CC(O)=C(O)C=C23)C1=O	3967.8	Semi standard non polar	33892256
Thelephoric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)OC1=C2C(=O)C2=C(C1=O)C1=CC(O)=C(O)C=C1O2	3966.4	Semi standard non polar	33892256
Thelephoric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=C(O2)C(=O)C2=C(OC3=CC(O)=C(O)C=C23)C1=O	4063.6	Semi standard non polar	33892256
Thelephoric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C23)C1=O	4234.4	Semi standard non polar	33892256
Thelephoric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C23)C1=O	4237.6	Semi standard non polar	33892256
Thelephoric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)OC1=C2C(=O)C2=C(C1=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1O2	4239.8	Semi standard non polar	33892256
Thelephoric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C23)C1=O	4359.6	Semi standard non polar	33892256
Thelephoric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)OC1=C2C(=O)C2=C(C1=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O2	4365.7	Semi standard non polar	33892256
Thelephoric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=C(O2)C(=O)C2=C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C23)C1=O	4460.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thelephoric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-0916000000-7c389e87839964c21ff8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thelephoric acid GC-MS (4 TMS) - 70eV, Positive	splash10-0100-5211094000-c6b240f55f0857542d1b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thelephoric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thelephoric acid 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 - Thelephoric acid 10V, Positive-QTOF	splash10-0udi-0009000000-321dd4770cf689e70966	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thelephoric acid 20V, Positive-QTOF	splash10-0udi-0109000000-a5a30582fb6b06abe7e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thelephoric acid 40V, Positive-QTOF	splash10-002s-0978000000-94dd6908cacb3a9ec1ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thelephoric acid 10V, Negative-QTOF	splash10-0udi-0009000000-1dfe9fcaecc93f43ba45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thelephoric acid 20V, Negative-QTOF	splash10-0udi-0109000000-93414176177ee7a5422e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thelephoric acid 40V, Negative-QTOF	splash10-004j-0955000000-c713b2f39ff8be10b693	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thelephoric acid 10V, Negative-QTOF	splash10-0udi-0009000000-353eccd1de879c299042	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thelephoric acid 20V, Negative-QTOF	splash10-0udi-0009000000-353eccd1de879c299042	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thelephoric acid 40V, Negative-QTOF	splash10-05o3-0194000000-e7ab38bea41feb6d3dd5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thelephoric acid 10V, Positive-QTOF	splash10-0udi-0009000000-00812e694c0cd96d9191	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thelephoric acid 20V, Positive-QTOF	splash10-0udi-0009000000-00812e694c0cd96d9191	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thelephoric acid 40V, Positive-QTOF	splash10-0041-0596000000-5147b9d01c215f6c5264	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002428

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Thelephoric acid

METLIN ID

Not Available

PubChem Compound

135464206

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Thelephoric acid (HMDB0030552)

MOL for HMDB0030552 (Thelephoric acid)

3D MOL for HMDB0030552 (Thelephoric acid)

3D SDF for HMDB0030552 (Thelephoric acid)

3D-SDF for HMDB0030552 (Thelephoric acid)

PDB for HMDB0030552 (Thelephoric acid)

3D PDB for HMDB0030552 (Thelephoric acid)

SMILES for HMDB0030552 (Thelephoric acid)

INCHI for HMDB0030552 (Thelephoric acid)

Structure for HMDB0030552 (Thelephoric acid)

3D Structure for HMDB0030552 (Thelephoric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra