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 22:00:38 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036832

Secondary Accession Numbers

HMDB36832

Metabolite Identification

Common Name

Sterebin D

Description

Sterebin D 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 Sterebin D.

Structure

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

HMDB0036832
     RDKit          3D
Sterebin D
 51 52  0  0  0  0  0  0  0  0999 V2000
    4.6942   -1.6452   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -0.5894    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -0.3443    1.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.1630    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -0.0039    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    0.7950    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    1.7236   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    3.0713   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    1.1795   -1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    2.0359   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    3.4068   -1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    1.4442   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.0111   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -0.8764   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.0039   -1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -0.1435    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -2.2538    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -2.5744    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -1.6154    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -0.1622    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -0.1235    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378   -1.2591   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -2.1628   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -2.3938    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    0.9148    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.7566   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    1.4240    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    2.9743    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    3.8433   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    3.4429   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    1.6491   -2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.6106   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    3.7474   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.9753    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    1.6762   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -0.3466   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -0.9800   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -0.2120   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -1.9745   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    0.1866    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    0.7517    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -0.8610    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -2.4643    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -3.0456   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -3.5877    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -2.6882    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -1.7501   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -1.8298    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.8225    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.4562    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    0.9223    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  6  1  0
 20 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
M  END


  Mrv0541 05061309222D          

 21 22  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -1.0942    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
    3.5724   -2.8875    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   -0.4125    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
    2.8579    0.0000    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
    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
    3.5724   -0.4125    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
    2.1434   -1.2375    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
    2.8579   -4.1250    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
    3.8545   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036832

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)\C=C\C1C(C)(O)C(O)CC2C(C)(C)CCCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-12(19)7-8-13-17(4)10-6-9-16(2,3)14(17)11-15(20)18(13,5)21/h7-8,13-15,20-21H,6,9-11H2,1-5H3/b8-7+

> <INCHI_KEY>
BQUAFPABUCARCY-BQYQJAHWSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.429

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.36468081600355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(2,3-dihydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)but-3-en-2-one

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.634246884333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.972490857441247

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.55728695012175

> <JCHEM_PKA_STRONGEST_BASIC>
-3.243995240307548

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.25439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-(2,3-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl)but-3-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036832
     RDKit          3D
Sterebin D
 51 52  0  0  0  0  0  0  0  0999 V2000
    4.6942   -1.6452   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -0.5894    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -0.3443    1.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.1630    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -0.0039    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    0.7950    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    1.7236   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    3.0713   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    1.1795   -1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    2.0359   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    3.4068   -1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    1.4442   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.0111   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -0.8764   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.0039   -1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -0.1435    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -2.2538    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -2.5744    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -1.6154    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -0.1622    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -0.1235    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378   -1.2591   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -2.1628   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -2.3938    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    0.9148    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.7566   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    1.4240    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    2.9743    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    3.8433   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    3.4429   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    1.6491   -2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.6106   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    3.7474   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.9753    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    1.6762   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -0.3466   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -0.9800   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -0.2120   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -1.9745   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    0.1866    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    0.7517    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -0.8610    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -2.4643    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -3.0456   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -3.5877    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -2.6882    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -1.7501   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -1.8298    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.8225    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.4562    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    0.9223    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  6  1  0
 20 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  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       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.657   1.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.185  -2.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.195  -3.757   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6    9   10                                                       
CONECT    7    8   12                                                       
CONECT    8    7   13                                                       
CONECT    9    6   16                                                       
CONECT   10    6   17                                                       
CONECT   11   14   15                                                       
CONECT   12    1    7   19                                                  
CONECT   13    8   17   18                                                  
CONECT   14   11   16   17                                                  
CONECT   15   11   18   20                                                  
CONECT   16    2    3    9   14                                             
CONECT   17    4   10   13   14                                             
CONECT   18    5   13   15   21                                             
CONECT   19   12                                                            
CONECT   20   15                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0036832
HETATM    1  C1  UNL     1       4.694  -1.645  -0.174  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.475  -0.589   0.849  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.393  -0.344   1.651  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.234   0.163   0.948  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.196  -0.004   0.161  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.927   0.795   0.293  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.792   1.724  -0.844  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.480   3.071  -0.565  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.523   1.180  -1.928  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.563   2.036  -1.342  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.817   3.407  -1.442  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.660   1.444  -0.462  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.344  -0.011  -0.386  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.496  -0.876  -0.055  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.324  -1.004  -1.351  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.407  -0.143   0.924  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.184  -2.254   0.385  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.797  -2.574   0.761  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.260  -1.615   0.308  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.172  -0.162   0.556  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.594  -0.123   2.014  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.138  -1.259  -1.096  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.724  -2.163  -0.318  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.380  -2.394   0.269  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.143   0.915   1.715  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.282  -0.757  -0.611  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.077   1.424   1.212  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.148   2.974   0.331  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.720   3.843  -0.281  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.017   3.443  -1.435  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.312   1.649  -2.771  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.759   1.611  -2.365  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.264   3.747  -2.192  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.538   1.975   0.528  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.649   1.676  -0.864  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.958  -0.347  -1.395  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.403  -0.980  -1.133  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.085  -0.212  -2.058  1.00  0.00           H  
HETATM   39  H18 UNL     1      -3.111  -1.975  -1.849  1.00  0.00           H  
HETATM   40  H19 UNL     1      -4.362   0.187   0.464  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.942   0.752   1.352  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.721  -0.861   1.738  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.834  -2.464   1.290  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.531  -3.046  -0.347  1.00  0.00           H  
HETATM   45  H24 UNL     1      -0.470  -3.588   0.374  1.00  0.00           H  
HETATM   46  H25 UNL     1      -0.658  -2.688   1.879  1.00  0.00           H  
HETATM   47  H26 UNL     1       0.372  -1.750  -0.795  1.00  0.00           H  
HETATM   48  H27 UNL     1       1.180  -1.830   0.863  1.00  0.00           H  
HETATM   49  H28 UNL     1      -1.381  -0.822   2.266  1.00  0.00           H  
HETATM   50  H29 UNL     1       0.320  -0.456   2.590  1.00  0.00           H  
HETATM   51  H30 UNL     1      -0.762   0.922   2.338  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3    4
CONECT    4    5    5   25
CONECT    5    6   26
CONECT    6    7   20   27
CONECT    7    8    9   10
CONECT    8   28   29   30
CONECT    9   31
CONECT   10   11   12   32
CONECT   11   33
CONECT   12   13   34   35
CONECT   13   14   20   36
CONECT   14   15   16   17
CONECT   15   37   38   39
CONECT   16   40   41   42
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20   47   48
CONECT   20   21
CONECT   21   49   50   51
END

HMDB0036832
     RDKit          3D
Sterebin D
 51 52  0  0  0  0  0  0  0  0999 V2000
    4.6942   -1.6452   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -0.5894    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -0.3443    1.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.1630    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -0.0039    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    0.7950    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    1.7236   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    3.0713   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    1.1795   -1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    2.0359   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    3.4068   -1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    1.4442   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.0111   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -0.8764   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.0039   -1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -0.1435    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -2.2538    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -2.5744    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -1.6154    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -0.1622    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -0.1235    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378   -1.2591   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -2.1628   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -2.3938    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    0.9148    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.7566   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    1.4240    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    2.9743    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    3.8433   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    3.4429   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    1.6491   -2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.6106   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    3.7474   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.9753    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    1.6762   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -0.3466   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -0.9800   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -0.2120   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -1.9745   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    0.1866    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    0.7517    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -0.8610    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -2.4643    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -3.0456   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -3.5877    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -2.6882    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -1.7501   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -1.8298    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.8225    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.4562    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    0.9223    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  6  1  0
 20 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀O₃

Average Molecular Weight

294.429

Monoisotopic Molecular Weight

294.219494826

IUPAC Name

(3E)-4-(2,3-dihydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)but-3-en-2-one

Traditional Name

(3E)-4-(2,3-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl)but-3-en-2-one

CAS Registry Number

Not Available

SMILES

CC(=O)\C=C\C1C(C)(O)C(O)CC2C(C)(C)CCCC12C

InChI Identifier

InChI=1S/C18H30O3/c1-12(19)7-8-13-17(4)10-6-9-16(2,3)14(17)11-15(20)18(13,5)21/h7-8,13-15,20-21H,6,9-11H2,1-5H3/b8-7+

InChI Key

BQUAFPABUCARCY-BQYQJAHWSA-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

Megastigmane sesquiterpenoid
Sesquiterpenoid
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
1,2-diol
Secondary alcohol
Ketone
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036832)

Source

Endogenous

Endogenous (HMDB: HMDB0036832)

Animal

Animal (HMDB: HMDB0036832)

Exogenous

Food

Food (HMDB: HMDB0036832)

Exogenous (HMDB: HMDB0036832)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036832)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036832)

Lipid metabolism pathway (HMDB: HMDB0036832)

Cellular process

Cell signaling (HMDB: HMDB0036832)

Biochemical process

Lipid transport (HMDB: HMDB0036832)

Role

Biological role

Energy source (HMDB: HMDB0036832)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036832)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.068 g/L	ALOGPS
logP	3.08	ALOGPS
logP	2.63	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.56	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.25 m³·mol⁻¹	ChemAxon
Polarizability	34.36 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-2H]-	200.456	30932474
DeepCCS	[M+Na]+	175.661	30932474
AllCCS	[M+H]+	172.0	32859911
AllCCS	[M+H-H2O]+	168.8	32859911
AllCCS	[M+NH4]+	174.9	32859911
AllCCS	[M+Na]+	175.7	32859911
AllCCS	[M-H]-	178.5	32859911
AllCCS	[M+Na-2H]-	179.2	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sterebin D	CC(=O)\C=C\C1C(C)(O)C(O)CC2C(C)(C)CCCC12C	3263.0	Standard polar	33892256
Sterebin D	CC(=O)\C=C\C1C(C)(O)C(O)CC2C(C)(C)CCCC12C	2215.0	Standard non polar	33892256
Sterebin D	CC(=O)\C=C\C1C(C)(O)C(O)CC2C(C)(C)CCCC12C	2356.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sterebin D,1TMS,isomer #1	CC(=O)/C=C/C1C2(C)CCCC(C)(C)C2CC(O)C1(C)O[Si](C)(C)C	2449.4	Semi standard non polar	33892256
Sterebin D,1TMS,isomer #2	CC(=O)/C=C/C1C(C)(O)C(O[Si](C)(C)C)CC2C(C)(C)CCCC21C	2446.0	Semi standard non polar	33892256
Sterebin D,1TMS,isomer #3	C=C(/C=C/C1C(C)(O)C(O)CC2C(C)(C)CCCC21C)O[Si](C)(C)C	2526.1	Semi standard non polar	33892256
Sterebin D,2TMS,isomer #1	CC(=O)/C=C/C1C2(C)CCCC(C)(C)C2CC(O[Si](C)(C)C)C1(C)O[Si](C)(C)C	2441.6	Semi standard non polar	33892256
Sterebin D,2TMS,isomer #2	C=C(/C=C/C1C2(C)CCCC(C)(C)C2CC(O)C1(C)O[Si](C)(C)C)O[Si](C)(C)C	2459.3	Semi standard non polar	33892256
Sterebin D,2TMS,isomer #3	C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C)CC2C(C)(C)CCCC21C)O[Si](C)(C)C	2447.5	Semi standard non polar	33892256
Sterebin D,3TMS,isomer #1	C=C(/C=C/C1C2(C)CCCC(C)(C)C2CC(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)O[Si](C)(C)C	2441.6	Semi standard non polar	33892256
Sterebin D,3TMS,isomer #1	C=C(/C=C/C1C2(C)CCCC(C)(C)C2CC(O[Si](C)(C)C)C1(C)O[Si](C)(C)C)O[Si](C)(C)C	2426.0	Standard non polar	33892256
Sterebin D,1TBDMS,isomer #1	CC(=O)/C=C/C1C2(C)CCCC(C)(C)C2CC(O)C1(C)O[Si](C)(C)C(C)(C)C	2688.0	Semi standard non polar	33892256
Sterebin D,1TBDMS,isomer #2	CC(=O)/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C)(C)CCCC21C	2682.6	Semi standard non polar	33892256
Sterebin D,1TBDMS,isomer #3	C=C(/C=C/C1C(C)(O)C(O)CC2C(C)(C)CCCC21C)O[Si](C)(C)C(C)(C)C	2751.7	Semi standard non polar	33892256
Sterebin D,2TBDMS,isomer #1	CC(=O)/C=C/C1C2(C)CCCC(C)(C)C2CC(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C	2893.4	Semi standard non polar	33892256
Sterebin D,2TBDMS,isomer #2	C=C(/C=C/C1C2(C)CCCC(C)(C)C2CC(O)C1(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2911.4	Semi standard non polar	33892256
Sterebin D,2TBDMS,isomer #3	C=C(/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C)(C)CCCC21C)O[Si](C)(C)C(C)(C)C	2905.7	Semi standard non polar	33892256
Sterebin D,3TBDMS,isomer #1	C=C(/C=C/C1C2(C)CCCC(C)(C)C2CC(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3114.8	Semi standard non polar	33892256
Sterebin D,3TBDMS,isomer #1	C=C(/C=C/C1C2(C)CCCC(C)(C)C2CC(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3121.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sterebin D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pkj-0590000000-59c4299bbb577861714c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sterebin D GC-MS (2 TMS) - 70eV, Positive	splash10-00di-6347900000-83a1a0cc08601c51525f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sterebin D GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sterebin D 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 - Sterebin D 10V, Positive-QTOF	splash10-004j-0090000000-84b8b8e34573735e62d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin D 20V, Positive-QTOF	splash10-0a70-2090000000-54dc241f3af974dab237	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin D 40V, Positive-QTOF	splash10-01c3-9350000000-4f1ebc749c23ff52524d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin D 10V, Negative-QTOF	splash10-0006-0090000000-e36a41c717b9c1aa1cb4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin D 20V, Negative-QTOF	splash10-002f-0090000000-6972506d029b2d44780f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin D 40V, Negative-QTOF	splash10-0a6r-2090000000-87bb90949d636b46041f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin D 10V, Positive-QTOF	splash10-0002-0290000000-b90560f50c4d84277608	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin D 20V, Positive-QTOF	splash10-07ji-9360000000-6c981a23af879a367997	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin D 40V, Positive-QTOF	splash10-00ku-9210000000-a5586fb66a88b6aad7ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin D 10V, Negative-QTOF	splash10-0006-0090000000-7b598303b72de0623748	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin D 20V, Negative-QTOF	splash10-0006-0090000000-cfa810e2007c9ed3cc50	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin D 40V, Negative-QTOF	splash10-0a4i-0090000000-3209e20b9db60ff94aef	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB015783

KNApSAcK ID

C00023381

Chemspider ID

35014265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14396288

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

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 Sterebin D (HMDB0036832)

MOL for HMDB0036832 (Sterebin D)

3D MOL for HMDB0036832 (Sterebin D)

3D SDF for HMDB0036832 (Sterebin D)

3D-SDF for HMDB0036832 (Sterebin D)

PDB for HMDB0036832 (Sterebin D)

3D PDB for HMDB0036832 (Sterebin D)

SMILES for HMDB0036832 (Sterebin D)

INCHI for HMDB0036832 (Sterebin D)

Structure for HMDB0036832 (Sterebin D)

3D Structure for HMDB0036832 (Sterebin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra