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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:52:58 UTC

Update Date

2022-03-07 02:55:49 UTC

HMDB ID

HMDB0038559

Secondary Accession Numbers

HMDB38559

Metabolite Identification

Common Name

8-Hexanoylneosolaniol

Description

8-Hexanoylneosolaniol belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. Based on a literature review a small amount of articles have been published on 8-Hexanoylneosolaniol.

Structure

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


  Mrv0541 01251307492D          

 36 39  0  0  0  0            999 V2000
   -0.3403   -4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -5.2618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3403   -5.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -5.2618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3742   -4.4368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0886   -4.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -5.6743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8031   -5.2618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8031   -4.4368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7692   -4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 34  1  0  0  0  0
  6 35  1  6  0  0  0
 10 36  1  1  0  0  0
M  END

HMDB0038559
     RDKit          3D
8-Hexanoylneosolaniol
 70 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 01251307492D          

 36 39  0  0  0  0            999 V2000
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 20  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  9 15  1  6  0  0  0
 25 34  1  0  0  0  0
  6 35  1  6  0  0  0
 10 36  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0038559

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O9/c1-6-7-8-9-19(28)33-17-11-24(12-30-15(3)26)18(10-14(17)2)34-22-20(29)21(32-16(4)27)23(24,5)25(22)13-31-25/h10,17-18,20-22,29H,6-9,11-13H2,1-5H3/t17-,18+,20+,21+,22+,23+,24+,25-/m0/s1

> <INCHI_KEY>
NTQOBLPQKXJXCZ-RKESYOIOSA-N

> <FORMULA>
C25H36O9

> <MOLECULAR_WEIGHT>
480.5479

> <EXACT_MASS>
480.23593275

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.56798776407908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl hexanoate

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.6215557906666658

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072305054496205

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64197376916336

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000001

> <JCHEM_REFRACTIVITY>
118.19659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038559
     RDKit          3D
8-Hexanoylneosolaniol
 70 73  0  0  0  0  0  0  0  0999 V2000
    8.7983   -2.0317   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471   -1.5021   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446   -1.2048   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -0.6765   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -0.3502    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    0.1549    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    0.2610   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.5503    0.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    1.0292    0.4786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2919    0.1586    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    0.7853    0.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4550    0.9249    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -0.3365    2.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.3549    3.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -1.6535    4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    0.6835    4.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664    2.1499   -0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5303    2.9635    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    2.3953    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    3.0875    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    2.1616   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    1.2444   -2.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0268    1.4375   -2.2334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3619    2.7627   -2.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.5966   -1.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3221   -0.4579   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372   -0.6506   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4325   -1.7493   -1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    0.1335   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -0.1015   -0.5004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6532   -1.4450    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -0.1440   -1.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5914   -1.1642   -2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -1.1135   -2.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016   -3.1334   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5048   -1.8006   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2192   -1.5105   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -0.6176   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -2.3132   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855   -0.4502    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -2.1584    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -1.4856   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    0.1897   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -1.2683    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    0.3947    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    1.0201   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -0.8715    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.0564    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    1.4859    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    1.4084    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -1.9727    3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -2.3627    3.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -1.5216    5.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    2.6450    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    3.9407    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    2.4068    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    3.3717    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    3.9906    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.3941   -3.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    1.0643   -3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    2.9184   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    1.1722   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671   -2.6856   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4729   -1.3913   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475   -1.9874   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.1739   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -1.8508    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -1.3776    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -2.0839   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -0.9865   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  0
 19  9  1  0
 32 22  1  0
 30 11  1  0
 32 34  1  6
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  6
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  6
 23 60  1  6
 24 61  1  0
 25 62  1  1
 28 63  1  0
 28 64  1  0
 28 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
M  END

HEADER    PROTEIN                                 25-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-13         0                                  
HETATM    1  C   UNK     0      -0.635  -7.512   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.969  -8.282   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.969  -9.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.635 -10.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.699  -9.822   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.699  -8.282   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.032  -7.512   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.032 -10.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.366  -9.822   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.366  -8.282   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.303  -7.512   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.303 -10.592   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.699 -11.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.032 -12.132   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.906  -9.822   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.136 -11.156   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.468 -13.074   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.119 -10.445   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.614 -10.074   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.762 -14.586   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.636  -9.822   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.970 -10.592   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.304  -9.822   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.637 -10.592   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.971  -9.822   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.636  -8.282   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.635 -13.672   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.969 -14.442   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.635 -12.132   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.699 -14.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.762 -16.126   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.428 -16.896   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.095 -16.896   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.305 -10.592   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       0.699  -6.742   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.136  -6.948   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   13                                             
CONECT    6    1    7    5   35                                             
CONECT    7    6   10                                                       
CONECT    8    5    9   14   17                                             
CONECT    9    8   10   16   15                                             
CONECT   10    9    7   18   36                                             
CONECT   11    2                                                            
CONECT   12    3   21                                                       
CONECT   13    5   29                                                       
CONECT   14    8                                                            
CONECT   15   16    9                                                       
CONECT   16    9   15                                                       
CONECT   17    8   18   20                                                  
CONECT   18   10   17   19                                                  
CONECT   19   18                                                            
CONECT   20   17   31                                                       
CONECT   21   12   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   34                                                       
CONECT   26   21                                                            
CONECT   27   28   29   30                                                  
CONECT   28   27                                                            
CONECT   29   13   27                                                       
CONECT   30   27                                                            
CONECT   31   20   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   25                                                            
CONECT   35    6                                                            
CONECT   36   10                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0038559
HETATM    1  C1  UNL     1       8.798  -2.032  -0.983  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.447  -1.502  -1.371  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.645  -1.205  -0.140  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.297  -0.676  -0.559  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.421  -0.350   0.631  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.136   0.155   0.137  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.899   0.261  -1.092  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.093   0.550   0.994  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.875   1.029   0.479  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.292   0.159   0.887  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.593   0.785   0.521  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.455   0.925   1.763  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.713  -0.337   2.355  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.490  -0.355   3.498  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.808  -1.653   4.183  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.968   0.683   4.024  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.466   2.150  -0.100  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.530   2.963   0.759  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.637   2.395   1.042  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.656   3.088   1.880  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.961   2.162  -1.367  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.513   1.244  -2.240  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.027   1.438  -2.233  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.362   2.763  -2.141  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.522   0.597  -1.078  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.322  -0.458  -1.634  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.637  -0.651  -1.217  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.433  -1.749  -1.814  1.00  0.00           C  
HETATM   29  O8  UNL     1      -6.080   0.133  -0.343  1.00  0.00           O  
HETATM   30  C22 UNL     1      -2.286  -0.102  -0.500  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.653  -1.445   0.035  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.396  -0.144  -1.708  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.591  -1.164  -2.152  1.00  0.00           C  
HETATM   34  O9  UNL     1      -1.869  -1.113  -2.684  1.00  0.00           O  
HETATM   35  H1  UNL     1       8.802  -3.133  -0.850  1.00  0.00           H  
HETATM   36  H2  UNL     1       9.505  -1.801  -1.808  1.00  0.00           H  
HETATM   37  H3  UNL     1       9.219  -1.510  -0.077  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.596  -0.618  -2.018  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.946  -2.313  -1.967  1.00  0.00           H  
HETATM   40  H6  UNL     1       7.186  -0.450   0.460  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.496  -2.158   0.407  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.777  -1.486  -1.139  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.380   0.190  -1.233  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.255  -1.268   1.228  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.976   0.395   1.238  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.931   1.020  -0.608  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.160  -0.871   0.502  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.211   0.056   2.009  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.844   1.486   2.530  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.419   1.408   1.578  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.801  -1.973   3.800  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.006  -2.363   3.884  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.896  -1.522   5.271  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.459   2.645   0.010  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.772   3.941   1.128  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.486   2.407   2.073  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.224   3.372   2.879  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.062   3.991   1.391  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.072   1.394  -3.226  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.422   1.064  -3.219  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.235   2.918  -1.735  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.072   1.172  -0.336  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.367  -2.686  -1.227  1.00  0.00           H  
HETATM   64  H30 UNL     1      -7.473  -1.391  -1.950  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.048  -1.987  -2.835  1.00  0.00           H  
HETATM   66  H32 UNL     1      -2.743  -2.174  -0.803  1.00  0.00           H  
HETATM   67  H33 UNL     1      -1.930  -1.851   0.759  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.666  -1.378   0.487  1.00  0.00           H  
HETATM   69  H35 UNL     1      -0.408  -2.084  -1.553  1.00  0.00           H  
HETATM   70  H36 UNL     1       0.229  -0.986  -2.882  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   19   46
CONECT   10   11   47   48
CONECT   11   12   17   30
CONECT   12   13   49   50
CONECT   13   14
CONECT   14   15   16   16
CONECT   15   51   52   53
CONECT   17   18   21   54
CONECT   18   19   19   55
CONECT   19   20
CONECT   20   56   57   58
CONECT   21   22
CONECT   22   23   32   59
CONECT   23   24   25   60
CONECT   24   61
CONECT   25   26   30   62
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   63   64   65
CONECT   30   31   32
CONECT   31   66   67   68
CONECT   32   33   34
CONECT   33   34   69   70
END

HMDB0038559
     RDKit          3D
8-Hexanoylneosolaniol
 70 73  0  0  0  0  0  0  0  0999 V2000
    8.7983   -2.0317   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471   -1.5021   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446   -1.2048   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -0.6765   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -0.3502    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    0.1549    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    0.2610   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.5503    0.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    1.0292    0.4786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2919    0.1586    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    0.7853    0.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4550    0.9249    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -0.3365    2.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.3549    3.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -1.6535    4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    0.6835    4.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664    2.1499   -0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5303    2.9635    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    2.3953    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    3.0875    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    2.1616   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    1.2444   -2.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0268    1.4375   -2.2334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3619    2.7627   -2.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.5966   -1.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3221   -0.4579   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372   -0.6506   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4325   -1.7493   -1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    0.1335   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -0.1015   -0.5004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6532   -1.4450    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -0.1440   -1.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5914   -1.1642   -2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -1.1135   -2.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016   -3.1334   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5048   -1.8006   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2192   -1.5105   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -0.6176   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -2.3132   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855   -0.4502    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -2.1584    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -1.4856   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    0.1897   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -1.2683    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    0.3947    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    1.0201   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -0.8715    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.0564    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    1.4859    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    1.4084    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -1.9727    3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -2.3627    3.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -1.5216    5.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    2.6450    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    3.9407    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    2.4068    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    3.3717    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    3.9906    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.3941   -3.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    1.0643   -3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    2.9184   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    1.1722   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671   -2.6856   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4729   -1.3913   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475   -1.9874   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.1739   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -1.8508    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -1.3776    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -2.0839   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -0.9865   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  0
 19  9  1  0
 32 22  1  0
 30 11  1  0
 32 34  1  6
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  6
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  6
 23 60  1  6
 24 61  1  0
 25 62  1  1
 28 63  1  0
 28 64  1  0
 28 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-N-Hexanoylneosolaniol	HMDB
(1's,2S,2'r,4's,7'r,9'r,10'r,11's)-11'-(Acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl hexanoic acid	Generator
8-Hexanoylneosolaniol	MeSH

Chemical Formula

C₂₅H₃₆O₉

Average Molecular Weight

480.5479

Monoisotopic Molecular Weight

480.23593275

IUPAC Name

(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl hexanoate

Traditional Name

(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl hexanoate

CAS Registry Number

118143-01-4

SMILES

[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CCCCC

InChI Identifier

InChI=1S/C25H36O9/c1-6-7-8-9-19(28)33-17-11-24(12-30-15(3)26)18(10-14(17)2)34-22-20(29)21(32-16(4)27)23(24,5)25(22)13-31-25/h10,17-18,20-22,29H,6-9,11-13H2,1-5H3/t17-,18+,20+,21+,22+,23+,24+,25-/m0/s1

InChI Key

NTQOBLPQKXJXCZ-RKESYOIOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Substituents

Trichothecene skeleton
Tricarboxylic acid or derivatives
Fatty acid ester
Oxepane
Oxane
Fatty acyl
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
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: HMDB0038559)

Source

Endogenous

Endogenous (HMDB: HMDB0038559)

Animal

Animal (HMDB: HMDB0038559)

Exogenous

Food

Food (HMDB: HMDB0038559)

Exogenous (HMDB: HMDB0038559)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038559)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038559)

Lipid metabolism pathway (HMDB: HMDB0038559)

Cellular process

Cell signaling (HMDB: HMDB0038559)

Biochemical process

Lipid transport (HMDB: HMDB0038559)

Role

Biological role

Energy source (HMDB: HMDB0038559)

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	0.14 g/L	ALOGPS
logP	2.46	ALOGPS
logP	1.62	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.89 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	118.2 m³·mol⁻¹	ChemAxon
Polarizability	50.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	213.711	31661259
DarkChem	[M-H]-	210.689	31661259
DeepCCS	[M-2H]-	237.878	30932474
DeepCCS	[M+Na]+	212.192	30932474
AllCCS	[M+H]+	212.2	32859911
AllCCS	[M+H-H2O]+	210.6	32859911
AllCCS	[M+NH4]+	213.6	32859911
AllCCS	[M+Na]+	214.0	32859911
AllCCS	[M-H]-	209.1	32859911
AllCCS	[M+Na-2H]-	210.5	32859911
AllCCS	[M+HCOO]-	212.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.6 minutes	32390414
Predicted by Siyang on May 30, 2022	14.2963 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2960.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	182.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	107.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	631.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	587.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1184.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	514.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1785.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	429.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	265.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	105.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	23.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hexanoylneosolaniol	[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CCCCC	3667.2	Standard polar	33892256
8-Hexanoylneosolaniol	[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CCCCC	2883.5	Standard non polar	33892256
8-Hexanoylneosolaniol	[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CCCCC	2967.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hexanoylneosolaniol,1TMS,isomer #1	CCCCCC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@@H](C=C1C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	2917.0	Semi standard non polar	33892256
8-Hexanoylneosolaniol,1TBDMS,isomer #1	CCCCCC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@@H](C=C1C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	3155.4	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 - 8-Hexanoylneosolaniol GC-MS (Non-derivatized) - 70eV, Positive	splash10-076r-9168800000-88664bed9f193cfd2c7f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hexanoylneosolaniol GC-MS (1 TMS) - 70eV, Positive	splash10-01vy-9045420000-7d1fe5b681abb4a22b69	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hexanoylneosolaniol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hexanoylneosolaniol 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 - 8-Hexanoylneosolaniol 10V, Positive-QTOF	splash10-008a-3103900000-7bf0fe38f28bd2367690	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hexanoylneosolaniol 20V, Positive-QTOF	splash10-00dj-8319400000-fb3cd5a8ffc8d8d8fb5e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hexanoylneosolaniol 40V, Positive-QTOF	splash10-05fr-9106000000-e653e9fca982ffa36408	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hexanoylneosolaniol 10V, Negative-QTOF	splash10-004r-3003900000-9c81bb4053d6f52d916c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hexanoylneosolaniol 20V, Negative-QTOF	splash10-0aor-9306600000-3869a7575bb60e067b61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hexanoylneosolaniol 40V, Negative-QTOF	splash10-0a4j-5900000000-bba09ae69d896dbafb88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hexanoylneosolaniol 10V, Positive-QTOF	splash10-05gi-0009700000-c9452cda475fece9c7f4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hexanoylneosolaniol 20V, Positive-QTOF	splash10-0a4i-2009100000-6f5d04e4b68e93ef624a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hexanoylneosolaniol 40V, Positive-QTOF	splash10-053u-9002000000-b119582cfa63deb329d2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hexanoylneosolaniol 10V, Negative-QTOF	splash10-0002-9002100000-156beea8838311ac5183	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hexanoylneosolaniol 20V, Negative-QTOF	splash10-0a4i-9002000000-121dcc990e93339477ef	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hexanoylneosolaniol 40V, Negative-QTOF	splash10-0006-9000000000-1babbb55a0fecacbb993	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017946

KNApSAcK ID

Not Available

Chemspider ID

23224542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14446336

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 8-Hexanoylneosolaniol (HMDB0038559)

MOL for HMDB0038559 (8-Hexanoylneosolaniol)

3D MOL for HMDB0038559 (8-Hexanoylneosolaniol)

3D SDF for HMDB0038559 (8-Hexanoylneosolaniol)

3D-SDF for HMDB0038559 (8-Hexanoylneosolaniol)

PDB for HMDB0038559 (8-Hexanoylneosolaniol)

3D PDB for HMDB0038559 (8-Hexanoylneosolaniol)

SMILES for HMDB0038559 (8-Hexanoylneosolaniol)

INCHI for HMDB0038559 (8-Hexanoylneosolaniol)

Structure for HMDB0038559 (8-Hexanoylneosolaniol)

3D Structure for HMDB0038559 (8-Hexanoylneosolaniol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra