Hmdb loader

Showing metabocard for Annohexocin (HMDB0041362)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:02:26 UTC
Update Date2022-03-07 02:56:59 UTC
HMDB IDHMDB0041362
Secondary Accession Numbers
  • HMDB41362
Metabolite Identification
Common NameAnnohexocin
DescriptionAnnohexocin belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Annohexocin.
Structure
Data?1563863655
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041362 (Annohexocin)


  Mrv0541 05061312372D          

 44 45  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0041362 (Annohexocin)

HMDB0041362
     RDKit          3D
Annohexocin
108109  0  0  0  0  0  0  0  0999 V2000
   13.1804    1.4901    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40108  1  0
M  END
Download

3D SDF for HMDB0041362 (Annohexocin)


  Mrv0541 05061312372D          

 44 45  0  0  0  0            999 V2000
   16.7857   -5.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6296   -5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2941   -4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4736   -4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1380   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3176   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820   -2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1615   -2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8260   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055   -1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6699   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9264    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9062    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7628    0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8551   -0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7069    0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
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 16 12  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 25  2  1  0  0  0  0
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 43 25  1  0  0  0  0
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 44 33  1  0  0  0  0
 44 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041362

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-16-31(40)33-19-20-34(44-33)32(41)18-17-29(38)24-30(39)23-28(37)15-13-14-27(36)22-26-21-25(2)43-35(26)42/h21,25,27-34,36-41H,3-20,22-24H2,1-2H3

> <INCHI_KEY>
UAKTZILOYPPNCD-UHFFFAOYSA-N

> <FORMULA>
C35H64O9

> <MOLECULAR_WEIGHT>
628.8773

> <EXACT_MASS>
628.455033646

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
76.06661385498265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-{2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.787229572000001

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.254196545960138

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.788394866377583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720950421591767

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
172.595

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-{2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041362 (Annohexocin)

HMDB0041362
     RDKit          3D
Annohexocin
108109  0  0  0  0  0  0  0  0999 V2000
   13.1804    1.4901    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7850    1.8108    2.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593    3.0979    2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7814    3.2699    1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    2.4878    2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    1.0402    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603    0.4886    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.9841   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174    0.6579   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    1.1987   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    0.9821   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -0.4787   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -0.6553   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6745   -2.1229   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -2.8218   -1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -4.0121   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -3.3455   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -2.8757   -2.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0478   -2.0038   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9304   -0.8439    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5983    0.3827    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7628    0.2894   -0.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8436    2.4015    2.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -2.2980   -0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2607    1.7199    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    0.4323    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6190    2.1198    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2589    0.9401    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7513    1.9516    2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7924    3.9058    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    3.3518    3.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    3.2570    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8726   -3.2651    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8202   -0.8438    2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6390    0.4134    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9740   -0.6381   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9016    1.7543    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9192    1.7296    2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2723    3.7580   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1037    5.6846   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1284    3.3342   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7062    4.2866   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3072    5.0669   -2.2197 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 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
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 18 44  1  0
 44 15  1  0
 42 37  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 19 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 38104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 40108  1  0
M  END
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PDB for HMDB0041362 (Annohexocin)

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      31.333 -10.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.548   1.318   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.707  -9.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.175  -9.423   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.549  -8.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.017  -7.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.391  -6.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.860  -6.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.233  -4.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.701  -4.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.075  -3.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.544  -3.151   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.755   1.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.917  -1.744   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.091   2.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.425   1.675   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.529   1.157   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.499   2.302   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.986   2.302   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.756   2.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.423   2.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.017   1.157   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.580   1.675   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.088   1.675   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.422   1.675   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.757   1.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.090   1.675   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.386  -1.583   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.758   2.445   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.759  -0.177   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.092   1.675   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.740   0.144   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.088   0.135   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.422   0.135   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.757   0.135   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.090   0.135   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.480  -2.829   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.758   3.985   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.596  -0.887   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.247  -0.177   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.253   0.144   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   25                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   16                                                       
CONECT   13   14   15                                                       
CONECT   14   13   27                                                       
CONECT   15   13   28                                                       
CONECT   16   12   31                                                       
CONECT   17   18   29                                                       
CONECT   18   17   32                                                       
CONECT   19   20   33                                                       
CONECT   20   19   34                                                       
CONECT   21   25   26                                                       
CONECT   22   26   27                                                       
CONECT   23   28   30                                                       
CONECT   24   29   30                                                       
CONECT   25    2   21   43                                                  
CONECT   26   21   22   35                                                  
CONECT   27   14   22   36                                                  
CONECT   28   15   23   37                                                  
CONECT   29   17   24   38                                                  
CONECT   30   23   24   39                                                  
CONECT   31   16   33   40                                                  
CONECT   32   18   34   41                                                  
CONECT   33   19   31   44                                                  
CONECT   34   20   32   44                                                  
CONECT   35   26   42   43                                                  
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41   32                                                            
CONECT   42   35                                                            
CONECT   43   25   35                                                       
CONECT   44   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END
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3D PDB for HMDB0041362 (Annohexocin)

COMPND    HMDB0041362
HETATM    1  C1  UNL     1      13.180   1.490   0.873  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.785   1.811   2.306  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.059   3.098   2.424  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.781   3.270   1.715  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.593   2.488   2.030  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.490   1.040   1.858  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.660   0.489   0.477  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.650   0.984  -0.527  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.217   0.658  -0.145  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.353   1.199  -1.252  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.890   0.982  -1.060  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.527  -0.479  -0.936  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.009  -0.655  -0.756  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.409  -0.103  -1.903  1.00  0.00           O  
HETATM   15  C14 UNL     1       2.675  -2.123  -0.665  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.139  -2.822  -1.935  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.207  -4.012  -1.903  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.896  -3.346  -1.352  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.114  -2.876  -2.519  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.422  -3.958  -3.260  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.883  -1.841  -2.336  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.048  -2.004  -1.481  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.040  -2.142  -0.037  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.342  -3.205   0.525  1.00  0.00           O  
HETATM   25  C22 UNL     1      -3.445  -2.283   0.569  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.301  -1.131   0.294  1.00  0.00           C  
HETATM   27  O4  UNL     1      -4.599  -0.853  -1.021  1.00  0.00           O  
HETATM   28  C24 UNL     1      -5.617  -1.101   1.065  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.492  -2.275   0.805  1.00  0.00           C  
HETATM   30  O5  UNL     1      -5.922  -3.486   1.164  1.00  0.00           O  
HETATM   31  C26 UNL     1      -7.815  -2.161   1.501  1.00  0.00           C  
HETATM   32  C27 UNL     1      -8.577  -0.949   1.049  1.00  0.00           C  
HETATM   33  C28 UNL     1      -9.930  -0.844   1.729  1.00  0.00           C  
HETATM   34  C29 UNL     1     -10.598   0.383   1.201  1.00  0.00           C  
HETATM   35  O6  UNL     1     -10.763   0.289  -0.186  1.00  0.00           O  
HETATM   36  C30 UNL     1      -9.921   1.669   1.588  1.00  0.00           C  
HETATM   37  C31 UNL     1     -10.720   2.785   0.976  1.00  0.00           C  
HETATM   38  C32 UNL     1     -10.286   3.677   0.108  1.00  0.00           C  
HETATM   39  C33 UNL     1     -11.367   4.624  -0.275  1.00  0.00           C  
HETATM   40  C34 UNL     1     -11.651   4.334  -1.752  1.00  0.00           C  
HETATM   41  O7  UNL     1     -12.455   4.179   0.516  1.00  0.00           O  
HETATM   42  C35 UNL     1     -12.124   3.076   1.266  1.00  0.00           C  
HETATM   43  O8  UNL     1     -12.844   2.402   2.064  1.00  0.00           O  
HETATM   44  O9  UNL     1       1.330  -2.298  -0.604  1.00  0.00           O  
HETATM   45  H1  UNL     1      14.261   1.720   0.716  1.00  0.00           H  
HETATM   46  H2  UNL     1      12.949   0.432   0.687  1.00  0.00           H  
HETATM   47  H3  UNL     1      12.619   2.120   0.154  1.00  0.00           H  
HETATM   48  H4  UNL     1      12.259   0.940   2.716  1.00  0.00           H  
HETATM   49  H5  UNL     1      13.751   1.952   2.914  1.00  0.00           H  
HETATM   50  H6  UNL     1      12.792   3.906   2.103  1.00  0.00           H  
HETATM   51  H7  UNL     1      11.878   3.352   3.521  1.00  0.00           H  
HETATM   52  H8  UNL     1      11.028   3.257   0.601  1.00  0.00           H  
HETATM   53  H9  UNL     1      10.500   4.385   1.884  1.00  0.00           H  
HETATM   54  H10 UNL     1       9.391   2.672   3.157  1.00  0.00           H  
HETATM   55  H11 UNL     1       8.688   3.038   1.598  1.00  0.00           H  
HETATM   56  H12 UNL     1       8.441   0.758   2.245  1.00  0.00           H  
HETATM   57  H13 UNL     1      10.135   0.490   2.549  1.00  0.00           H  
HETATM   58  H14 UNL     1       9.541  -0.613   0.546  1.00  0.00           H  
HETATM   59  H15 UNL     1      10.641   0.683   0.068  1.00  0.00           H  
HETATM   60  H16 UNL     1       8.852   0.427  -1.470  1.00  0.00           H  
HETATM   61  H17 UNL     1       8.756   2.059  -0.770  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.050  -0.439  -0.109  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.992   1.068   0.839  1.00  0.00           H  
HETATM   64  H20 UNL     1       6.703   0.762  -2.206  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.514   2.304  -1.359  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.380   1.371  -1.965  1.00  0.00           H  
HETATM   67  H23 UNL     1       4.510   1.570  -0.200  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.993  -0.843  -0.001  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.805  -1.068  -1.807  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.637  -0.080   0.104  1.00  0.00           H  
HETATM   71  H27 UNL     1       1.729   0.578  -1.673  1.00  0.00           H  
HETATM   72  H28 UNL     1       3.223  -2.545   0.212  1.00  0.00           H  
HETATM   73  H29 UNL     1       4.170  -3.167  -1.887  1.00  0.00           H  
HETATM   74  H30 UNL     1       2.939  -2.192  -2.823  1.00  0.00           H  
HETATM   75  H31 UNL     1       2.526  -4.721  -1.121  1.00  0.00           H  
HETATM   76  H32 UNL     1       2.037  -4.421  -2.891  1.00  0.00           H  
HETATM   77  H33 UNL     1       0.394  -4.159  -0.808  1.00  0.00           H  
HETATM   78  H34 UNL     1       0.947  -2.451  -3.244  1.00  0.00           H  
HETATM   79  H35 UNL     1      -1.211  -3.683  -3.791  1.00  0.00           H  
HETATM   80  H36 UNL     1      -1.224  -1.437  -3.387  1.00  0.00           H  
HETATM   81  H37 UNL     1      -0.369  -0.842  -1.989  1.00  0.00           H  
HETATM   82  H38 UNL     1      -2.799  -2.750  -1.929  1.00  0.00           H  
HETATM   83  H39 UNL     1      -2.650  -1.013  -1.681  1.00  0.00           H  
HETATM   84  H40 UNL     1      -1.566  -1.218   0.418  1.00  0.00           H  
HETATM   85  H41 UNL     1      -1.307  -3.142   1.501  1.00  0.00           H  
HETATM   86  H42 UNL     1      -3.304  -2.405   1.686  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.873  -3.265   0.251  1.00  0.00           H  
HETATM   88  H44 UNL     1      -3.750  -0.205   0.704  1.00  0.00           H  
HETATM   89  H45 UNL     1      -5.064   0.036  -1.028  1.00  0.00           H  
HETATM   90  H46 UNL     1      -6.117  -0.156   0.774  1.00  0.00           H  
HETATM   91  H47 UNL     1      -5.449  -1.030   2.161  1.00  0.00           H  
HETATM   92  H48 UNL     1      -6.730  -2.379  -0.295  1.00  0.00           H  
HETATM   93  H49 UNL     1      -6.151  -4.222   0.538  1.00  0.00           H  
HETATM   94  H50 UNL     1      -8.454  -3.054   1.272  1.00  0.00           H  
HETATM   95  H51 UNL     1      -7.737  -2.118   2.607  1.00  0.00           H  
HETATM   96  H52 UNL     1      -8.731  -1.007  -0.028  1.00  0.00           H  
HETATM   97  H53 UNL     1      -8.009  -0.052   1.390  1.00  0.00           H  
HETATM   98  H54 UNL     1     -10.567  -1.724   1.437  1.00  0.00           H  
HETATM   99  H55 UNL     1      -9.820  -0.844   2.820  1.00  0.00           H  
HETATM  100  H56 UNL     1     -11.639   0.413   1.618  1.00  0.00           H  
HETATM  101  H57 UNL     1     -10.974  -0.638  -0.452  1.00  0.00           H  
HETATM  102  H58 UNL     1      -8.902   1.754   1.192  1.00  0.00           H  
HETATM  103  H59 UNL     1      -9.919   1.730   2.692  1.00  0.00           H  
HETATM  104  H60 UNL     1      -9.272   3.758  -0.309  1.00  0.00           H  
HETATM  105  H61 UNL     1     -11.104   5.685  -0.111  1.00  0.00           H  
HETATM  106  H62 UNL     1     -12.128   3.334  -1.834  1.00  0.00           H  
HETATM  107  H63 UNL     1     -10.706   4.287  -2.333  1.00  0.00           H  
HETATM  108  H64 UNL     1     -12.307   5.067  -2.220  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   15   70
CONECT   14   71
CONECT   15   16   44   72
CONECT   16   17   73   74
CONECT   17   18   75   76
CONECT   18   19   44   77
CONECT   19   20   21   78
CONECT   20   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   25   84
CONECT   24   85
CONECT   25   26   86   87
CONECT   26   27   28   88
CONECT   27   89
CONECT   28   29   90   91
CONECT   29   30   31   92
CONECT   30   93
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35   36  100
CONECT   35  101
CONECT   36   37  102  103
CONECT   37   38   38   42
CONECT   38   39  104
CONECT   39   40   41  105
CONECT   40  106  107  108
CONECT   41   42
CONECT   42   43   43
END
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SMILES for HMDB0041362 (Annohexocin)

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O
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INCHI for HMDB0041362 (Annohexocin)

InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-16-31(40)33-19-20-34(44-33)32(41)18-17-29(38)24-30(39)23-28(37)15-13-14-27(36)22-26-21-25(2)43-35(26)42/h21,25,27-34,36-41H,3-20,22-24H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC35H64O9
Average Molecular Weight628.8773
Monoisotopic Molecular Weight628.455033646
IUPAC Name5-methyl-3-{2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one
Traditional Name5-methyl-3-{2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5H-furan-2-one
CAS Registry Number167696-97-1
SMILES
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O
InChI Identifier
InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-16-31(40)33-19-20-34(44-33)32(41)18-17-29(38)24-30(39)23-28(37)15-13-14-27(36)22-26-21-25(2)43-35(26)42/h21,25,27-34,36-41H,3-20,22-24H2,1-2H3
InChI KeyUAKTZILOYPPNCD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentAnnonaceous acetogenins
Alternative Parents
Substituents
  • Annonaceae acetogenin skeleton
  • Long chain fatty alcohol
  • 2-furanone
  • Dihydrofuran
  • Tetrahydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Polyol
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.02 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0088 g/LALOGPS
logP4.05ALOGPS
logP4.79ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.79ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity172.6 m³·mol⁻¹ChemAxon
Polarizability76.07 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+252.09831661259
DarkChem[M-H]-248.25431661259
DeepCCS[M+H]+258.75930932474
DeepCCS[M-H]-256.36330932474
DeepCCS[M-2H]-289.24730932474
DeepCCS[M+Na]+264.67130932474
AllCCS[M+H]+272.332859911
AllCCS[M+H-H2O]+271.332859911
AllCCS[M+NH4]+273.232859911
AllCCS[M+Na]+273.532859911
AllCCS[M-H]-243.232859911
AllCCS[M+Na-2H]-247.732859911
AllCCS[M+HCOO]-252.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.8.12 minutes32390414
Predicted by Siyang on May 30, 202216.1323 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.05 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid112.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3841.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid139.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid255.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid406.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid807.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid678.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)415.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1489.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid705.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2115.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid420.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid494.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate450.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA124.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water18.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AnnohexocinCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O4469.7Standard polar33892256
AnnohexocinCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O3077.8Standard non polar33892256
AnnohexocinCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O4860.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Annohexocin,1TMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O15074.2Semi standard non polar33892256
Annohexocin,1TMS,isomer #2CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15076.8Semi standard non polar33892256
Annohexocin,1TMS,isomer #3CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15055.4Semi standard non polar33892256
Annohexocin,1TMS,isomer #4CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15027.7Semi standard non polar33892256
Annohexocin,1TMS,isomer #5CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15046.4Semi standard non polar33892256
Annohexocin,1TMS,isomer #6CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O15051.3Semi standard non polar33892256
Annohexocin,2TMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15054.8Semi standard non polar33892256
Annohexocin,2TMS,isomer #10CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14975.5Semi standard non polar33892256
Annohexocin,2TMS,isomer #11CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O15003.1Semi standard non polar33892256
Annohexocin,2TMS,isomer #12CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14993.5Semi standard non polar33892256
Annohexocin,2TMS,isomer #13CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14972.3Semi standard non polar33892256
Annohexocin,2TMS,isomer #14CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14974.3Semi standard non polar33892256
Annohexocin,2TMS,isomer #15CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14984.0Semi standard non polar33892256
Annohexocin,2TMS,isomer #2CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15014.5Semi standard non polar33892256
Annohexocin,2TMS,isomer #3CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O14990.9Semi standard non polar33892256
Annohexocin,2TMS,isomer #4CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15009.9Semi standard non polar33892256
Annohexocin,2TMS,isomer #5CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O15027.2Semi standard non polar33892256
Annohexocin,2TMS,isomer #6CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O15013.8Semi standard non polar33892256
Annohexocin,2TMS,isomer #7CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14996.6Semi standard non polar33892256
Annohexocin,2TMS,isomer #8CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O15015.3Semi standard non polar33892256
Annohexocin,2TMS,isomer #9CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O15028.0Semi standard non polar33892256
Annohexocin,3TMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14952.5Semi standard non polar33892256
Annohexocin,3TMS,isomer #10CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14922.3Semi standard non polar33892256
Annohexocin,3TMS,isomer #11CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14906.3Semi standard non polar33892256
Annohexocin,3TMS,isomer #12CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14934.4Semi standard non polar33892256
Annohexocin,3TMS,isomer #13CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14933.7Semi standard non polar33892256
Annohexocin,3TMS,isomer #14CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14907.8Semi standard non polar33892256
Annohexocin,3TMS,isomer #15CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14911.7Semi standard non polar33892256
Annohexocin,3TMS,isomer #16CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14928.6Semi standard non polar33892256
Annohexocin,3TMS,isomer #17CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14913.7Semi standard non polar33892256
Annohexocin,3TMS,isomer #18CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14888.0Semi standard non polar33892256
Annohexocin,3TMS,isomer #19CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14906.0Semi standard non polar33892256
Annohexocin,3TMS,isomer #2CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14927.3Semi standard non polar33892256
Annohexocin,3TMS,isomer #20CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14876.7Semi standard non polar33892256
Annohexocin,3TMS,isomer #3CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14956.1Semi standard non polar33892256
Annohexocin,3TMS,isomer #4CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14982.6Semi standard non polar33892256
Annohexocin,3TMS,isomer #5CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14901.8Semi standard non polar33892256
Annohexocin,3TMS,isomer #6CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14930.9Semi standard non polar33892256
Annohexocin,3TMS,isomer #7CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14931.8Semi standard non polar33892256
Annohexocin,3TMS,isomer #8CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14898.8Semi standard non polar33892256
Annohexocin,3TMS,isomer #9CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14904.1Semi standard non polar33892256
Annohexocin,1TBDMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O15278.5Semi standard non polar33892256
Annohexocin,1TBDMS,isomer #2CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15281.7Semi standard non polar33892256
Annohexocin,1TBDMS,isomer #3CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15261.9Semi standard non polar33892256
Annohexocin,1TBDMS,isomer #4CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15234.1Semi standard non polar33892256
Annohexocin,1TBDMS,isomer #5CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15255.1Semi standard non polar33892256
Annohexocin,1TBDMS,isomer #6CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15271.7Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15456.4Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #10CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15396.5Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #11CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15428.6Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #12CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15427.5Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #13CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15394.2Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #14CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15409.0Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #15CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15420.2Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #2CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15425.4Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #3CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15407.3Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #4CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15422.5Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #5CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15447.6Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #6CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15425.9Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #7CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15409.8Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #8CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15425.4Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #9CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15450.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0400-0266916000-3bfd2b728ca1d8f9f4252017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 10V, Positive-QTOFsplash10-01ox-0000097000-d7ad4d87f5c61bc28a092017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 20V, Positive-QTOFsplash10-03dl-1514291000-8c3daaa3262e9ea36beb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 40V, Positive-QTOFsplash10-03xu-3734590000-dd336fcdf3c5f827b44b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 10V, Negative-QTOFsplash10-056r-0111049000-d42a7cd7b64c0069a45f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 20V, Negative-QTOFsplash10-052b-9254344000-f3b7245ac76e9c67afdd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 40V, Negative-QTOFsplash10-052g-4393360000-cb40dc1e4201c855c0e42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 10V, Negative-QTOFsplash10-004i-0010109000-e07ab174a3b0e4bfa7412021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 20V, Negative-QTOFsplash10-06us-0396214000-134cbc0b3f35b21abacd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 40V, Negative-QTOFsplash10-02t9-4945520000-a3fb1bf15df00e79bad52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 10V, Positive-QTOFsplash10-01ox-1111497000-df5f20a113e47fd529702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 20V, Positive-QTOFsplash10-03dl-3214295000-84499e266cacdd6b8af22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 40V, Positive-QTOFsplash10-006x-9100000000-d942fff0da2db7a2d05a2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021285
KNApSAcK IDC00044078
Chemspider ID8230306
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10054746
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1891691
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.