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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:27:47 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036331

Secondary Accession Numbers

HMDB36331

Metabolite Identification

Common Name

6''-O-Acetylholocalin

Description

6''-O-Acetylholocalin belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. 6''-O-Acetylholocalin has been detected, but not quantified in, fruits. This could make 6''-O-acetylholocalin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6''-O-Acetylholocalin.

Structure

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

HMDB0036331
     RDKit          3D
6''-O-Acetylholocalin
 44 45  0  0  0  0  0  0  0  0999 V2000
   -2.8603    3.7785   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    2.4739    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    2.4637    1.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    1.2903   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.0453    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -1.0629   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -1.0075   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -1.0818   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -0.0199   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    0.7755   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    2.1694   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    3.2554   -1.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    0.7370   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -0.4173    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -0.4243    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    0.7737    1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.9732    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    3.1462    1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    1.9431    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -2.3514   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -2.0249    0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -3.2040   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -3.4047   -1.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -2.3843    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -3.1019    0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    3.6188   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321    4.3618    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    4.3646   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    0.0426    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -0.0650    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -1.0701   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -1.1087   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.3375   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -1.3538   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -1.3688    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    0.8062    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224    3.5217    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    2.8831   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -2.9082   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -2.6589    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -4.1344    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -3.3274   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -2.2098    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -4.0716    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  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  3  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  6  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END


  Mrv0541 02241210412D          

 25 26  0  0  0  0            999 V2000
   -2.5004   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    2.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036331

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3

> <INCHI_KEY>
NIVXKMKLZUXGSY-UHFFFAOYSA-N

> <FORMULA>
C16H19NO8

> <MOLECULAR_WEIGHT>
353.324

> <EXACT_MASS>
353.111066589

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.38940751134223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.6794910456666665

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210327213237132

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.315242817024336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490863034373886

> <JCHEM_POLAR_SURFACE_AREA>
149.47

> <JCHEM_REFRACTIVITY>
81.2288

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036331
     RDKit          3D
6''-O-Acetylholocalin
 44 45  0  0  0  0  0  0  0  0999 V2000
   -2.8603    3.7785   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    2.4739    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    2.4637    1.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    1.2903   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.0453    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -1.0629   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -1.0075   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -1.0818   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -0.0199   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    0.7755   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    2.1694   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    3.2554   -1.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    0.7370   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -0.4173    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -0.4243    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    0.7737    1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.9732    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    3.1462    1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    1.9431    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -2.3514   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -2.0249    0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -3.2040   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -3.4047   -1.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -2.3843    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -3.1019    0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    3.6188   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321    4.3618    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    4.3646   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    0.0426    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -0.0650    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -1.0701   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -1.1087   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.3375   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -1.3538   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -1.3688    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    0.8062    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224    3.5217    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    2.8831   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -2.9082   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -2.6589    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -4.1344    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -3.3274   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -2.2098    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -4.0716    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  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  3  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  6  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.667  -2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.667  -4.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.335  -5.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.006  -4.234   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.006  -2.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.335  -1.926   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.000  -1.924   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.671  -1.924   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.663  -2.694   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.671  -0.384   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.671   1.156   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.998  -1.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.333  -2.694   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.665  -1.924   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.665  -0.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.333   0.381   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.998  -0.386   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.333   1.921   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.998   2.691   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.997   0.384   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.000  -2.694   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.333  -4.234   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.995   4.231   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.661   4.999   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.328   5.004   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8   12                                                       
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   12   16                                                       
CONECT   18   16   19                                                       
CONECT   19   18   23                                                       
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0036331
HETATM    1  C1  UNL     1      -2.860   3.778  -0.076  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.590   2.474   0.606  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.320   2.464   1.834  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.639   1.290  -0.113  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.386   0.045   0.518  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.502  -1.063  -0.474  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.666  -1.007  -1.541  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.329  -1.082  -1.227  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.126  -0.020  -0.476  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.078   0.775  -1.028  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.646   2.169  -1.192  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.325   3.255  -1.332  1.00  0.00           N  
HETATM   13  C8  UNL     1       2.327   0.737  -0.239  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.996  -0.417   0.091  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.171  -0.424   0.854  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.661   0.774   1.282  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.030   1.973   0.979  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.589   3.146   1.448  1.00  0.00           O  
HETATM   19  C13 UNL     1       2.879   1.943   0.228  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.065  -2.351  -0.485  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.237  -2.025   0.847  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.317  -3.204  -0.491  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.763  -3.405  -1.774  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.348  -2.384   0.289  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.513  -3.102   0.296  1.00  0.00           O  
HETATM   26  H1  UNL     1      -3.206   3.619  -1.112  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.632   4.362   0.455  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.926   4.365  -0.092  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.498   0.043   1.154  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.247  -0.065   1.251  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.591  -1.070  -0.802  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.283  -1.109  -2.187  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.298   0.337  -2.050  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.608  -1.354  -0.260  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.653  -1.369   1.083  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.561   0.806   1.870  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.322   3.522   2.359  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.368   2.883  -0.020  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.784  -2.908  -0.931  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.873  -2.659   1.240  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.137  -4.134   0.047  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.015  -3.327  -2.439  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.962  -2.210   1.295  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.307  -4.072   0.312  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   29   30
CONECT    6    7   24   31
CONECT    7    8
CONECT    8    9   20   32
CONECT    9   10
CONECT   10   11   13   33
CONECT   11   12   12   12
CONECT   13   14   14   19
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   36
CONECT   17   18   19   19
CONECT   18   37
CONECT   19   38
CONECT   20   21   22   39
CONECT   21   40
CONECT   22   23   24   41
CONECT   23   42
CONECT   24   25   43
CONECT   25   44
END

HMDB0036331
     RDKit          3D
6''-O-Acetylholocalin
 44 45  0  0  0  0  0  0  0  0999 V2000
   -2.8603    3.7785   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    2.4739    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    2.4637    1.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    1.2903   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.0453    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -1.0629   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -1.0075   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -1.0818   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -0.0199   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    0.7755   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    2.1694   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    3.2554   -1.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    0.7370   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -0.4173    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -0.4243    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    0.7737    1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.9732    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    3.1462    1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    1.9431    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -2.3514   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -2.0249    0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -3.2040   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -3.4047   -1.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -2.3843    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -3.1019    0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    3.6188   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321    4.3618    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    4.3646   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    0.0426    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -0.0650    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -1.0701   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -1.1087   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.3375   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -1.3538   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -1.3688    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    0.8062    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224    3.5217    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    2.8831   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -2.9082   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -2.6589    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -4.1344    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -3.3274   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -2.2098    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -4.0716    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  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  3  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  6  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetic acid	HMDB

Chemical Formula

C₁₆H₁₉NO₈

Average Molecular Weight

353.324

Monoisotopic Molecular Weight

353.111066589

IUPAC Name

{6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

Traditional Name

{6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3

InChI Key

NIVXKMKLZUXGSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Cyanogenic glycosides

Alternative Parents

Substituents

Cyanogenic glycoside
O-glycosyl compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Alcohol
Organonitrogen compound
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036331)
Cytoplasm (HMDB: HMDB0036331)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036331)

Source

Exogenous

Exogenous (HMDB: HMDB0036331)

Food

Food (HMDB: HMDB0036331)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036331)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036331)

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	16 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	-0.68	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.23 m³·mol⁻¹	ChemAxon
Polarizability	33.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.829	31661259
DarkChem	[M-H]-	178.459	31661259
DeepCCS	[M+H]+	169.029	30932474
DeepCCS	[M-H]-	166.671	30932474
DeepCCS	[M-2H]-	200.489	30932474
DeepCCS	[M+Na]+	175.717	30932474
AllCCS	[M+H]+	181.6	32859911
AllCCS	[M+H-H2O]+	178.7	32859911
AllCCS	[M+NH4]+	184.2	32859911
AllCCS	[M+Na]+	184.9	32859911
AllCCS	[M-H]-	178.6	32859911
AllCCS	[M+Na-2H]-	178.6	32859911
AllCCS	[M+HCOO]-	178.8	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.	2.82 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4163 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.46 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	110.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1305.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	96.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	274.8 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	340.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	254.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	666.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	269.3 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	1055.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	381.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	308.0 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	157.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Acetylholocalin	CC(=O)OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O	3370.3	Standard polar	33892256
6''-O-Acetylholocalin	CC(=O)OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O	2846.8	Standard non polar	33892256
6''-O-Acetylholocalin	CC(=O)OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O	3080.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Acetylholocalin,1TMS,isomer #1	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	2855.5	Semi standard non polar	33892256
6''-O-Acetylholocalin,1TMS,isomer #2	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)C(O)C1O	2883.3	Semi standard non polar	33892256
6''-O-Acetylholocalin,1TMS,isomer #3	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O)C(O[Si](C)(C)C)C1O	2863.3	Semi standard non polar	33892256
6''-O-Acetylholocalin,1TMS,isomer #4	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O)C(O)C1O[Si](C)(C)C	2884.4	Semi standard non polar	33892256
6''-O-Acetylholocalin,2TMS,isomer #1	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	2853.1	Semi standard non polar	33892256
6''-O-Acetylholocalin,2TMS,isomer #2	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	2857.6	Semi standard non polar	33892256
6''-O-Acetylholocalin,2TMS,isomer #3	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2853.8	Semi standard non polar	33892256
6''-O-Acetylholocalin,2TMS,isomer #4	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2866.3	Semi standard non polar	33892256
6''-O-Acetylholocalin,2TMS,isomer #5	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2875.4	Semi standard non polar	33892256
6''-O-Acetylholocalin,2TMS,isomer #6	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2871.4	Semi standard non polar	33892256
6''-O-Acetylholocalin,3TMS,isomer #1	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2825.9	Semi standard non polar	33892256
6''-O-Acetylholocalin,3TMS,isomer #2	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2841.5	Semi standard non polar	33892256
6''-O-Acetylholocalin,3TMS,isomer #3	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2846.6	Semi standard non polar	33892256
6''-O-Acetylholocalin,3TMS,isomer #4	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2853.3	Semi standard non polar	33892256
6''-O-Acetylholocalin,4TMS,isomer #1	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2807.2	Semi standard non polar	33892256
6''-O-Acetylholocalin,1TBDMS,isomer #1	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3088.3	Semi standard non polar	33892256
6''-O-Acetylholocalin,1TBDMS,isomer #2	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3094.8	Semi standard non polar	33892256
6''-O-Acetylholocalin,1TBDMS,isomer #3	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3088.7	Semi standard non polar	33892256
6''-O-Acetylholocalin,1TBDMS,isomer #4	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3098.5	Semi standard non polar	33892256
6''-O-Acetylholocalin,2TBDMS,isomer #1	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3291.2	Semi standard non polar	33892256
6''-O-Acetylholocalin,2TBDMS,isomer #2	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3290.7	Semi standard non polar	33892256
6''-O-Acetylholocalin,2TBDMS,isomer #3	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3287.4	Semi standard non polar	33892256
6''-O-Acetylholocalin,2TBDMS,isomer #4	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3249.7	Semi standard non polar	33892256
6''-O-Acetylholocalin,2TBDMS,isomer #5	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3249.6	Semi standard non polar	33892256
6''-O-Acetylholocalin,2TBDMS,isomer #6	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3257.0	Semi standard non polar	33892256
6''-O-Acetylholocalin,3TBDMS,isomer #1	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3454.6	Semi standard non polar	33892256
6''-O-Acetylholocalin,3TBDMS,isomer #2	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3464.9	Semi standard non polar	33892256
6''-O-Acetylholocalin,3TBDMS,isomer #3	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3462.2	Semi standard non polar	33892256
6''-O-Acetylholocalin,3TBDMS,isomer #4	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3403.0	Semi standard non polar	33892256
6''-O-Acetylholocalin,4TBDMS,isomer #1	CC(=O)OCC1OC(OC(C#N)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3616.5	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 - 6''-O-Acetylholocalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-053f-8893000000-3ad3d85cf43454b381d0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Acetylholocalin GC-MS (4 TMS) - 70eV, Positive	splash10-004i-4030259000-9cddf8c958cece8e0b2b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Acetylholocalin 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 - 6''-O-Acetylholocalin 10V, Positive-QTOF	splash10-0udi-1936000000-6b15623ad10e07fb172a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylholocalin 20V, Positive-QTOF	splash10-0udi-0910000000-028b62dc30f2ac74c09c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylholocalin 40V, Positive-QTOF	splash10-0uk9-4900000000-3c038b93b1665869227b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylholocalin 10V, Negative-QTOF	splash10-0pbd-9515000000-cf402ed06d91aa69eca1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylholocalin 20V, Negative-QTOF	splash10-0a4j-9610000000-9f4519b064d0ca1b4b84	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylholocalin 40V, Negative-QTOF	splash10-0a4m-9500000000-4ff6ab1e7597d3d6b90b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylholocalin 10V, Positive-QTOF	splash10-0f89-0902000000-4c9c33485dbf55a59eb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylholocalin 20V, Positive-QTOF	splash10-001i-0900000000-e4916391db8177c2c499	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylholocalin 40V, Positive-QTOF	splash10-0fsi-2900000000-7e22fbab4efb1d1951ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylholocalin 10V, Negative-QTOF	splash10-0udm-1937000000-5f82a8b5d66ffc52b44f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylholocalin 20V, Negative-QTOF	splash10-053r-3911000000-f84ed8033ba6b558e366	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylholocalin 40V, Negative-QTOF	splash10-052e-8900000000-a622ea920cf87eb514bb	2021-09-22	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

FDB015202

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751960

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 6''-O-Acetylholocalin (HMDB0036331)

MOL for HMDB0036331 (6''-O-Acetylholocalin)

3D MOL for HMDB0036331 (6''-O-Acetylholocalin)

3D SDF for HMDB0036331 (6''-O-Acetylholocalin)

3D-SDF for HMDB0036331 (6''-O-Acetylholocalin)

PDB for HMDB0036331 (6''-O-Acetylholocalin)

3D PDB for HMDB0036331 (6''-O-Acetylholocalin)

SMILES for HMDB0036331 (6''-O-Acetylholocalin)

INCHI for HMDB0036331 (6''-O-Acetylholocalin)

Structure for HMDB0036331 (6''-O-Acetylholocalin)

3D Structure for HMDB0036331 (6''-O-Acetylholocalin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra