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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:58:46 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033266

Secondary Accession Numbers

HMDB33266

Metabolite Identification

Common Name

Gossyrubilone

Description

Gossyrubilone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Gossyrubilone.

Structure

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

HMDB0033266
     RDKit          3D
Gossyrubilone
 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.8172   -0.8954    4.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -0.5340    3.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.4077    3.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.0540    2.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    0.0344    3.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    0.1620    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    0.4047    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    0.6468    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.8632   -0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.1037    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    0.0987    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.3849   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -1.0309   -1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221    0.6858   -1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.5133   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    0.7541   -1.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    0.3923   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    0.5148   -2.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    0.1480   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    0.0763   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    0.6546   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   -1.2530   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    0.0329    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -0.3187    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4735    1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -1.4979    3.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -1.6170    4.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512    0.0123    4.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.5616    4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.6854    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    2.0367   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    1.4622    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    0.5623    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8051    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   -1.1844   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -1.6937   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504   -1.7260   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -0.3066   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    1.2733   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    1.3504   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    0.1536   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.8373   -2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    0.4802   -3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171    0.7041   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    1.4949    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596   -0.0261   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074    1.3103   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -2.0861   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -1.4973   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -1.0948   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
 23 24  1  0
 24 25  2  0
 24  2  1  0
 23  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
M  END


  Mrv0541 05061307012D          

 25 26  0  0  0  0            999 V2000
    5.0013    3.7125    0.0000 C   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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21  7  1  0  0  0  0
 21  9  2  0  0  0  0
 22 14  2  0  0  0  0
 23 18  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033266

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC\N=C\C1=C2C(=O)C=C(C)C(=O)C2=C(C(C)C)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO4/c1-10(2)6-7-21-9-13-16-14(22)8-12(5)18(23)17(16)15(11(3)4)20(25)19(13)24/h8-11,24-25H,6-7H2,1-5H3/b21-9+

> <INCHI_KEY>
UYIGQGYXLRGUGA-ZVBGSRNCSA-N

> <FORMULA>
C20H25NO4

> <MOLECULAR_WEIGHT>
343.4168

> <EXACT_MASS>
343.178358293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86635851734967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dihydroxy-2-methyl-5-[(1E)-[(3-methylbutyl)imino]methyl]-8-(propan-2-yl)-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.833668527936803

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.689125678947054

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1799368396414085

> <JCHEM_PKA_STRONGEST_BASIC>
5.734761346586407

> <JCHEM_POLAR_SURFACE_AREA>
86.96000000000001

> <JCHEM_REFRACTIVITY>
100.65289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-8-isopropyl-2-methyl-5-[(1E)-[(3-methylbutyl)imino]methyl]naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033266
     RDKit          3D
Gossyrubilone
 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.8172   -0.8954    4.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -0.5340    3.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.4077    3.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.0540    2.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    0.0344    3.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    0.1620    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    0.4047    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    0.6468    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.8632   -0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.1037    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    0.0987    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.3849   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -1.0309   -1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221    0.6858   -1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.5133   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    0.7541   -1.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    0.3923   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    0.5148   -2.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    0.1480   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    0.0763   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    0.6546   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   -1.2530   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    0.0329    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -0.3187    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4735    1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -1.4979    3.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -1.6170    4.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512    0.0123    4.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.5616    4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.6854    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    2.0367   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    1.4622    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    0.5623    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8051    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   -1.1844   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -1.6937   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504   -1.7260   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -0.3066   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    1.2733   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    1.3504   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    0.1536   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.8373   -2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    0.4802   -3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171    0.7041   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    1.4949    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596   -0.0261   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074    1.3103   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -2.0861   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -1.4973   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -1.0948   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
 23 24  1  0
 24 25  2  0
 24  2  1  0
 23  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  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       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6    7   10                                                       
CONECT    7    6   21                                                       
CONECT    8   12   14                                                       
CONECT    9   13   21                                                       
CONECT   10    1    2    6                                                  
CONECT   11    3    4   15                                                  
CONECT   12    5    8   18                                                  
CONECT   13    9   16   19                                                  
CONECT   14    8   16   22                                                  
CONECT   15   11   17   20                                                  
CONECT   16   13   14   17                                                  
CONECT   17   15   16   18                                                  
CONECT   18   12   17   23                                                  
CONECT   19   13   20   24                                                  
CONECT   20   15   19   25                                                  
CONECT   21    7    9                                                       
CONECT   22   14                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0033266
HETATM    1  C1  UNL     1      -3.817  -0.895   4.283  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.777  -0.534   3.266  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.540  -0.408   3.645  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.505  -0.054   2.657  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.662   0.034   3.143  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.829   0.162   1.261  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.163   0.405   0.353  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.533   0.647   0.767  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.495   0.863  -0.135  1.00  0.00           N  
HETATM   10  C8  UNL     1       3.812   1.104   0.329  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.866   0.099   0.226  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.294  -0.385  -1.107  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.171  -1.031  -1.847  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.022   0.686  -1.912  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.177   0.513  -0.962  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.884   0.754  -1.869  1.00  0.00           O  
HETATM   17  C14 UNL     1      -1.476   0.392  -1.370  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.724   0.515  -2.700  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.558   0.148  -0.477  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.905   0.076  -1.043  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.105   0.655  -0.395  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.209  -1.253  -1.714  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.168   0.033   0.834  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.116  -0.319   1.856  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.312  -0.473   1.584  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.623  -1.498   3.813  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.313  -1.617   4.987  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.151   0.012   4.797  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.252  -0.562   4.670  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.928   0.685   1.752  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.178   2.037  -0.199  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.813   1.462   1.420  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.784   0.562   0.731  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.674  -0.805   0.891  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.090  -1.184  -0.939  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.631  -1.694  -1.144  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.550  -1.726  -2.656  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.457  -0.307  -2.282  1.00  0.00           H  
HETATM   39  H14 UNL     1       6.650   1.273  -1.206  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.365   1.350  -2.474  1.00  0.00           H  
HETATM   41  H16 UNL     1       6.701   0.154  -2.616  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.611   0.837  -2.836  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.474   0.480  -3.296  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.817   0.704  -1.962  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.949   1.495   0.307  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.960  -0.026  -0.199  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.707   1.310  -1.205  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.397  -2.086  -1.064  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.369  -1.497  -2.382  1.00  0.00           H  
HETATM   50  H25 UNL     1      -5.104  -1.095  -2.353  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   24
CONECT    3    4   29
CONECT    4    5    5    6
CONECT    6    7    7   23
CONECT    7    8   15
CONECT    8    9    9   30
CONECT    9   10
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   14   35
CONECT   13   36   37   38
CONECT   14   39   40   41
CONECT   15   16   17   17
CONECT   16   42
CONECT   17   18   19
CONECT   18   43
CONECT   19   20   23   23
CONECT   20   21   22   44
CONECT   21   45   46   47
CONECT   22   48   49   50
CONECT   23   24
CONECT   24   25   25
END

HMDB0033266
     RDKit          3D
Gossyrubilone
 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.8172   -0.8954    4.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -0.5340    3.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.4077    3.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.0540    2.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    0.0344    3.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    0.1620    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    0.4047    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    0.6468    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.8632   -0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.1037    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    0.0987    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.3849   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -1.0309   -1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221    0.6858   -1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.5133   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    0.7541   -1.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    0.3923   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    0.5148   -2.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    0.1480   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    0.0763   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    0.6546   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   -1.2530   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    0.0329    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -0.3187    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4735    1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -1.4979    3.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -1.6170    4.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512    0.0123    4.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.5616    4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.6854    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    2.0367   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    1.4622    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    0.5623    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8051    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   -1.1844   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -1.6937   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504   -1.7260   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -0.3066   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    1.2733   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    1.3504   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    0.1536   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.8373   -2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    0.4802   -3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171    0.7041   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    1.4949    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596   -0.0261   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074    1.3103   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -2.0861   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -1.4973   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -1.0948   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
 23 24  1  0
 24 25  2  0
 24  2  1  0
 23  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,7-Dihydroxy-2-methyl-5-[[(3-methylbutyl)imino]methyl]-8-(1-methylethyl)-1,4-naphthalenedione	HMDB
6,7-Dihydroxy-5-(isobutyliminomethyl)-8-isopropyl-2-methyl-1,4-naphthoquinone	HMDB

Chemical Formula

C₂₀H₂₅NO₄

Average Molecular Weight

343.4168

Monoisotopic Molecular Weight

343.178358293

IUPAC Name

6,7-dihydroxy-2-methyl-5-[(1E)-[(3-methylbutyl)imino]methyl]-8-(propan-2-yl)-1,4-dihydronaphthalene-1,4-dione

Traditional Name

6,7-dihydroxy-8-isopropyl-2-methyl-5-[(1E)-[(3-methylbutyl)imino]methyl]naphthalene-1,4-dione

CAS Registry Number

69734-70-9

SMILES

CC(C)CC\N=C\C1=C2C(=O)C=C(C)C(=O)C2=C(C(C)C)C(O)=C1O

InChI Identifier

InChI=1S/C20H25NO4/c1-10(2)6-7-21-9-13-16-14(22)8-12(5)18(23)17(16)15(11(3)4)20(25)19(13)24/h8-11,24-25H,6-7H2,1-5H3/b21-9+

InChI Key

UYIGQGYXLRGUGA-ZVBGSRNCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Cadinane sesquiterpenoid
Sesquiterpenoid
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Benzenoid
Ketone
Shiff base
Aldimine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Imine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033266)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033266)

Source

Endogenous

Endogenous (HMDB: HMDB0033266)

Animal

Animal (HMDB: HMDB0033266)

Exogenous

Food

Food (HMDB: HMDB0033266)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033266)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033266)

Cellular process

Cell signaling (HMDB: HMDB0033266)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033266)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033266)

Nutrient

Nutrient (HMDB: HMDB0033266)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 - 142 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	43.25 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	0.036 g/L	ALOGPS
logP	3.84	ALOGPS
logP	3.83	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	5.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.65 m³·mol⁻¹	ChemAxon
Polarizability	38.87 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]+	193.928	30932474
DeepCCS	[M-H]-	191.57	30932474
DeepCCS	[M-2H]-	225.593	30932474
DeepCCS	[M+Na]+	200.82	30932474
AllCCS	[M+H]+	181.4	32859911
AllCCS	[M+H-H2O]+	178.6	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.7	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gossyrubilone	CC(C)CC\N=C\C1=C2C(=O)C=C(C)C(=O)C2=C(C(C)C)C(O)=C1O	3564.7	Standard polar	33892256
Gossyrubilone	CC(C)CC\N=C\C1=C2C(=O)C=C(C)C(=O)C2=C(C(C)C)C(O)=C1O	2701.2	Standard non polar	33892256
Gossyrubilone	CC(C)CC\N=C\C1=C2C(=O)C=C(C)C(=O)C2=C(C(C)C)C(O)=C1O	2601.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gossyrubilone,1TMS,isomer #1	CC1=CC(=O)C2=C(/C=N/CCC(C)C)C(O)=C(O[Si](C)(C)C)C(C(C)C)=C2C1=O	2704.5	Semi standard non polar	33892256
Gossyrubilone,1TMS,isomer #2	CC1=CC(=O)C2=C(/C=N/CCC(C)C)C(O[Si](C)(C)C)=C(O)C(C(C)C)=C2C1=O	2713.1	Semi standard non polar	33892256
Gossyrubilone,2TMS,isomer #1	CC1=CC(=O)C2=C(/C=N/CCC(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C(C)C)=C2C1=O	2711.0	Semi standard non polar	33892256
Gossyrubilone,1TBDMS,isomer #1	CC1=CC(=O)C2=C(/C=N/CCC(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C2C1=O	2910.9	Semi standard non polar	33892256
Gossyrubilone,1TBDMS,isomer #2	CC1=CC(=O)C2=C(/C=N/CCC(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(C(C)C)=C2C1=O	2922.3	Semi standard non polar	33892256
Gossyrubilone,2TBDMS,isomer #1	CC1=CC(=O)C2=C(/C=N/CCC(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C2C1=O	3111.9	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 - Gossyrubilone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-3059000000-1d5e0d6181a0b5878ad0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossyrubilone GC-MS (2 TMS) - 70eV, Positive	splash10-00di-2000900000-8206b446970cc0c33cb0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossyrubilone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gossyrubilone 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 - Gossyrubilone 10V, Positive-QTOF	splash10-0006-2039000000-5e03573472c6cad00083	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossyrubilone 20V, Positive-QTOF	splash10-0avi-6092000000-f606286c60bfef95fb6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossyrubilone 40V, Positive-QTOF	splash10-05fr-9050000000-912620e84e71468faf4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossyrubilone 10V, Negative-QTOF	splash10-0006-1019000000-84932980fa9ec1b3ab24	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossyrubilone 20V, Negative-QTOF	splash10-006x-5097000000-fb7ce6e41eaa8248fb20	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossyrubilone 40V, Negative-QTOF	splash10-0cl0-9150000000-a1222a4c91ca870bfe28	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossyrubilone 10V, Positive-QTOF	splash10-0006-0009000000-d805c0618b333d81d510	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossyrubilone 20V, Positive-QTOF	splash10-0006-1097000000-3651c5afc82296b13acd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossyrubilone 40V, Positive-QTOF	splash10-052o-1090000000-dd2aabc6c48e933ad2a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossyrubilone 10V, Negative-QTOF	splash10-0006-0009000000-5a516184c230fa2e7a58	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossyrubilone 20V, Negative-QTOF	splash10-0006-0019000000-de5e63c4dde2a298d5ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gossyrubilone 40V, Negative-QTOF	splash10-0pbc-0090000000-d083ee8c3e11817ecd63	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011289

KNApSAcK ID

Not Available

Chemspider ID

30776987

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

174631

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1834321

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Gossyrubilone (HMDB0033266)

MOL for HMDB0033266 (Gossyrubilone)

3D MOL for HMDB0033266 (Gossyrubilone)

3D SDF for HMDB0033266 (Gossyrubilone)

3D-SDF for HMDB0033266 (Gossyrubilone)

PDB for HMDB0033266 (Gossyrubilone)

3D PDB for HMDB0033266 (Gossyrubilone)

SMILES for HMDB0033266 (Gossyrubilone)

INCHI for HMDB0033266 (Gossyrubilone)

Structure for HMDB0033266 (Gossyrubilone)

3D Structure for HMDB0033266 (Gossyrubilone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra