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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:02:51 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036867

Secondary Accession Numbers

HMDB36867

Metabolite Identification

Common Name

Marasmal

Description

Marasmal belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Marasmal has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make marasmal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Marasmal.

Structure

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

HMDB0036867
     RDKit          3D
Marasmal
 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.4429   -1.1203   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.4143    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -1.0902    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -0.6982    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -1.3654   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -1.9459   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -1.1458   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622   -1.6502   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -2.8492   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    0.2630   -0.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8016    0.7724    1.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7962    1.6228    0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    1.4156    1.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.6758    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    0.2886    2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    0.4575    0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0213    1.7473   -0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1029    1.6860   -1.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    2.0264    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    0.9876    0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7353    1.3445   -1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -2.2001   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.7315   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -0.8355   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.7580    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.7244    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.3052    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -1.4667    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -2.2184   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.6310   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -2.9757   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -1.0160    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    0.9182   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -0.0705    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    1.4878   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    2.5412   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    2.4488   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    2.0667    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    3.0136    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    1.1511    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    1.2975   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 16 14  1  1
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20  2  1  0
 16  4  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  6
 11 34  1  1
 12 35  1  0
 17 36  1  6
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  1
 21 41  1  0
M  END

  Mrv0541 01101310242D          

 22 24  0  0  0  0            999 V2000
   -2.3571   -2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0716   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -3.9188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3571   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9282   -2.6812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6427   -3.0937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3571   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -4.7438    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 10  8  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  1  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  6  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 19  1  6  0  0  0
  3 20  1  6  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036867

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@@H](O)OC(=O)[C@@]11[C@@H](O)C[C@@H](O)C(C)(C)C1CC=C2C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-14(2)8-4-3-7(6-16)11-12(19)21-13(20)15(8,11)10(18)5-9(14)17/h3,6,8-12,17-19H,4-5H2,1-2H3/t8?,9-,10+,11-,12+,15+/m1/s1

> <INCHI_KEY>
OLGMJXURWXVYKR-JAIRQZCISA-N

> <FORMULA>
C15H20O6

> <MOLECULAR_WEIGHT>
296.3157

> <EXACT_MASS>
296.125988372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.866562822363626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,8R,10S,10aR,10bS)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-1H,3H,6H,6aH,7H,8H,9H,10H,10bH-naphtho[1,8a-c]furan-4-carbaldehyde

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.7600419733333338

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.47161080232468

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.274119961724636

> <JCHEM_PKA_STRONGEST_BASIC>
-2.963379592276959

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
72.49000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,8R,10S,10aR,10bS)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3H,6H,6aH,8H,9H,10H,10bH-naphtho[1,8a-c]furan-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036867
     RDKit          3D
Marasmal
 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.4429   -1.1203   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.4143    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -1.0902    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -0.6982    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -1.3654   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -1.9459   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -1.1458   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622   -1.6502   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -2.8492   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    0.2630   -0.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8016    0.7724    1.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7962    1.6228    0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    1.4156    1.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.6758    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    0.2886    2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    0.4575    0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0213    1.7473   -0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1029    1.6860   -1.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    2.0264    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    0.9876    0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7353    1.3445   -1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -2.2001   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.7315   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -0.8355   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.7580    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.7244    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.3052    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -1.4667    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -2.2184   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.6310   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -2.9757   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -1.0160    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    0.9182   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -0.0705    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    1.4878   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    2.5412   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    2.4488   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    2.0667    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    3.0136    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    1.1511    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    1.2975   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 16 14  1  1
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20  2  1  0
 16  4  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  6
 11 34  1  1
 12 35  1  0
 17 36  1  6
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  1
 21 41  1  0
M  END

HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1  C   UNK     0      -4.400  -5.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.734  -5.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.734  -7.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.400  -8.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.066  -7.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.733  -8.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.399  -7.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.399  -5.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.733  -3.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.733  -5.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.066  -5.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.400  -3.465   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.066  -2.695   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.887  -3.066   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.399  -2.695   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      -0.399  -4.235   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       0.935  -5.005   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.268  -5.775   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.734  -4.235   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.067  -8.085   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.400  -9.625   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.734  -8.855   0.000  0.00  0.00           C+0
CONECT    1    2   11   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   21   22                                             
CONECT    5    4   11    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10   17                                                  
CONECT    9   10   13   15                                                  
CONECT   10    8    9   11   16                                             
CONECT   11    1    5   12   10                                             
CONECT   12   13   11   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17    8   18                                                       
CONECT   18   17                                                            
CONECT   19    1                                                            
CONECT   20    3                                                            
CONECT   21    4                                                            
CONECT   22    4                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0036867
HETATM    1  C1  UNL     1      -2.443  -1.120  -1.124  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.816  -0.414   0.091  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.470  -1.090   1.299  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.377  -0.698   0.105  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.074  -1.365  -1.201  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.412  -1.946  -0.914  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.320  -1.146  -0.377  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.662  -1.650  -0.068  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.919  -2.849  -0.324  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.943   0.263  -0.101  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.802   0.772   1.063  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.796   1.623   0.653  1.00  0.00           O  
HETATM   13  O3  UNL     1       1.846   1.416   1.925  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.654   0.676   1.800  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.130   0.289   2.726  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.534   0.457   0.332  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.021   1.747  -0.270  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.103   1.686  -1.638  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.270   2.026   0.441  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.265   0.988   0.058  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.735   1.345  -1.229  1.00  0.00           O  
HETATM   22  H1  UNL     1      -2.550  -2.200  -0.955  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.501  -0.732  -1.212  1.00  0.00           H  
HETATM   24  H3  UNL     1      -1.952  -0.835  -2.060  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.723  -1.758   1.813  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.315  -1.724   1.038  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.727  -0.305   2.051  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.117  -1.467   0.896  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.579  -2.218  -1.468  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.194  -0.631  -1.997  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.672  -2.976  -1.121  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.398  -1.016   0.361  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.172   0.918  -0.983  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.186  -0.071   1.684  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.954   1.488  -0.304  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.767   2.541  -0.004  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.351   2.449  -2.075  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.048   2.067   1.535  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.691   3.014   0.132  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.167   1.151   0.722  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.699   1.298  -1.302  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   20
CONECT    3   25   26   27
CONECT    4    5   16   28
CONECT    5    6   29   30
CONECT    6    7    7   31
CONECT    7    8   10
CONECT    8    9    9   32
CONECT   10   11   16   33
CONECT   11   12   13   34
CONECT   12   35
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   19   36
CONECT   18   37
CONECT   19   20   38   39
CONECT   20   21   40
CONECT   21   41
END

HMDB0036867
     RDKit          3D
Marasmal
 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.4429   -1.1203   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.4143    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -1.0902    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -0.6982    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -1.3654   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -1.9459   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -1.1458   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622   -1.6502   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -2.8492   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    0.2630   -0.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8016    0.7724    1.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7962    1.6228    0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    1.4156    1.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.6758    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    0.2886    2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    0.4575    0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0213    1.7473   -0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1029    1.6860   -1.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    2.0264    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    0.9876    0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7353    1.3445   -1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -2.2001   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.7315   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -0.8355   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.7580    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.7244    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.3052    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -1.4667    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -2.2184   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.6310   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -2.9757   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -1.0160    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    0.9182   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -0.0705    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    1.4878   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    2.5412   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    2.4488   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    2.0667    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    3.0136    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    1.1511    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    1.2975   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 16 14  1  1
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20  2  1  0
 16  4  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  6
 11 34  1  1
 12 35  1  0
 17 36  1  6
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  1
 21 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₆

Average Molecular Weight

296.3157

Monoisotopic Molecular Weight

296.125988372

IUPAC Name

(3S,8R,10S,10aR,10bS)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-1H,3H,6H,6aH,7H,8H,9H,10H,10bH-naphtho[1,8a-c]furan-4-carbaldehyde

Traditional Name

(3S,8R,10S,10aR,10bS)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3H,6H,6aH,8H,9H,10H,10bH-naphtho[1,8a-c]furan-4-carbaldehyde

CAS Registry Number

124869-10-9

SMILES

[H][C@@]12[C@@H](O)OC(=O)[C@@]11[C@@H](O)C[C@@H](O)C(C)(C)C1CC=C2C=O

InChI Identifier

InChI=1S/C15H20O6/c1-14(2)8-4-3-7(6-16)11-12(19)21-13(20)15(8,11)10(18)5-9(14)17/h3,6,8-12,17-19H,4-5H2,1-2H3/t8?,9-,10+,11-,12+,15+/m1/s1

InChI Key

OLGMJXURWXVYKR-JAIRQZCISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Oxacycle
Hydrocarbon derivative
Aldehyde
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036867)

Source

Endogenous

Endogenous (HMDB: HMDB0036867)

Plant

Plant (HMDB: HMDB0036867)

Exogenous

Food

Food (HMDB: HMDB0036867)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0036867)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036867)

Role

Biological role

Energy source (HMDB: HMDB0036867)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036867)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	195 - 200 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	34250 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	25 g/L	ALOGPS
logP	0.5	ALOGPS
logP	-0.76	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	5.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.49 m³·mol⁻¹	ChemAxon
Polarizability	28.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	167.48	31661259
DarkChem	[M-H]-	164.72	31661259
DeepCCS	[M-2H]-	198.962	30932474
DeepCCS	[M+Na]+	173.705	30932474
AllCCS	[M+H]+	167.9	32859911
AllCCS	[M+H-H2O]+	164.6	32859911
AllCCS	[M+NH4]+	170.9	32859911
AllCCS	[M+Na]+	171.7	32859911
AllCCS	[M-H]-	170.6	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	170.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Marasmal	[H][C@@]12[C@@H](O)OC(=O)[C@@]11[C@@H](O)C[C@@H](O)C(C)(C)C1CC=C2C=O	3993.1	Standard polar	33892256
Marasmal	[H][C@@]12[C@@H](O)OC(=O)[C@@]11[C@@H](O)C[C@@H](O)C(C)(C)C1CC=C2C=O	2400.4	Standard non polar	33892256
Marasmal	[H][C@@]12[C@@H](O)OC(=O)[C@@]11[C@@H](O)C[C@@H](O)C(C)(C)C1CC=C2C=O	2701.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Marasmal,1TMS,isomer #1	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O[Si](C)(C)C)OC(=O)[C@]23[C@@H](O)C[C@H]1O	2568.6	Semi standard non polar	33892256
Marasmal,1TMS,isomer #2	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@]23[C@@H](O[Si](C)(C)C)C[C@H]1O	2565.0	Semi standard non polar	33892256
Marasmal,1TMS,isomer #3	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@]23[C@@H](O)C[C@H]1O[Si](C)(C)C	2542.4	Semi standard non polar	33892256
Marasmal,2TMS,isomer #1	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O[Si](C)(C)C)OC(=O)[C@]23[C@@H](O[Si](C)(C)C)C[C@H]1O	2569.2	Semi standard non polar	33892256
Marasmal,2TMS,isomer #2	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O[Si](C)(C)C)OC(=O)[C@]23[C@@H](O)C[C@H]1O[Si](C)(C)C	2575.5	Semi standard non polar	33892256
Marasmal,2TMS,isomer #3	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@]23[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	2557.7	Semi standard non polar	33892256
Marasmal,3TMS,isomer #1	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O[Si](C)(C)C)OC(=O)[C@]23[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	2569.7	Semi standard non polar	33892256
Marasmal,1TBDMS,isomer #1	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)OC(=O)[C@]23[C@@H](O)C[C@H]1O	2827.6	Semi standard non polar	33892256
Marasmal,1TBDMS,isomer #2	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O	2810.1	Semi standard non polar	33892256
Marasmal,1TBDMS,isomer #3	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@]23[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C	2794.5	Semi standard non polar	33892256
Marasmal,2TBDMS,isomer #1	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)OC(=O)[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O	3003.4	Semi standard non polar	33892256
Marasmal,2TBDMS,isomer #2	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)OC(=O)[C@]23[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C	3020.5	Semi standard non polar	33892256
Marasmal,2TBDMS,isomer #3	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	2994.3	Semi standard non polar	33892256
Marasmal,3TBDMS,isomer #1	CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)OC(=O)[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3204.8	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 - Marasmal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fvi-2090000000-9b054f9f07dcadaba611	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marasmal GC-MS (3 TMS) - 70eV, Positive	splash10-00fs-7001900000-1c0dba20b05fe364ae7d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marasmal 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 - Marasmal 10V, Positive-QTOF	splash10-004j-0090000000-9bc19dca12f4148affb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marasmal 20V, Positive-QTOF	splash10-01t9-0090000000-94d2672498ff4e62701c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marasmal 40V, Positive-QTOF	splash10-0r10-0290000000-11636cb50bb926e9c287	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marasmal 10V, Negative-QTOF	splash10-0002-0090000000-ba193bef070a3f783b66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marasmal 20V, Negative-QTOF	splash10-0002-0090000000-a79b709bc474b792c638	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marasmal 40V, Negative-QTOF	splash10-016r-1980000000-d34479432fd68b7d68f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marasmal 10V, Positive-QTOF	splash10-0002-0090000000-3efb59c28d94f0277ca8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marasmal 20V, Positive-QTOF	splash10-002b-0090000000-e82f8529b4130a4856e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marasmal 40V, Positive-QTOF	splash10-0fis-0290000000-41cf05ad44d3399ed34f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marasmal 10V, Negative-QTOF	splash10-0002-0090000000-b02acaf08095cad5c4bb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marasmal 20V, Negative-QTOF	splash10-0002-0090000000-9e2e3cf652dcbd3973f2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marasmal 40V, Negative-QTOF	splash10-00xs-0190000000-21e27271576a6f82ddf0	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015821

KNApSAcK ID

C00020308

Chemspider ID

35014283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752070

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857651

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 Marasmal (HMDB0036867)

MOL for HMDB0036867 (Marasmal)

3D MOL for HMDB0036867 (Marasmal)

3D SDF for HMDB0036867 (Marasmal)

3D-SDF for HMDB0036867 (Marasmal)

PDB for HMDB0036867 (Marasmal)

3D PDB for HMDB0036867 (Marasmal)

SMILES for HMDB0036867 (Marasmal)

INCHI for HMDB0036867 (Marasmal)

Structure for HMDB0036867 (Marasmal)

3D Structure for HMDB0036867 (Marasmal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra