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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:10:05 UTC

Update Date

2022-03-07 02:54:24 UTC

HMDB ID

HMDB0035217

Secondary Accession Numbers

HMDB35217

Metabolite Identification

Common Name

10-Acetoxyligustroside

Description

10-Acetoxyligustroside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on 10-Acetoxyligustroside.

Structure

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

  Mrv0541 05061308182D          

 41 43  0  0  0  0            999 V2000
    1.9533   10.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    8.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066    8.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   10.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   10.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 14  1  1  0  0  0  0
 15  3  2  0  0  0  0
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 40 27  1  0  0  0  0
 41 26  1  0  0  0  0
 41 27  1  0  0  0  0
M  END

HMDB0035217
     RDKit          3D
10-Acetoxyligustroside
 75 77  0  0  0  0  0  0  0  0999 V2000
    3.5304    3.3922    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 72  1  0
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 41 75  1  0
M  END

  Mrv0541 05061308182D          

 41 43  0  0  0  0            999 V2000
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    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 14  1  1  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 15  7  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  8  2  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 21 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 27 24  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  2  0  0  0  0
 30 16  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  2  0  0  0  0
 36  2  1  0  0  0  0
 36 25  1  0  0  0  0
 37 10  1  0  0  0  0
 37 14  1  0  0  0  0
 38  9  1  0  0  0  0
 38 21  1  0  0  0  0
 39 13  1  0  0  0  0
 39 26  1  0  0  0  0
 40 20  1  0  0  0  0
 40 27  1  0  0  0  0
 41 26  1  0  0  0  0
 41 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035217

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3/b17-8+

> <INCHI_KEY>
DKRXODJAISNRGA-CAOOACKPSA-N

> <FORMULA>
C27H34O14

> <MOLECULAR_WEIGHT>
582.5505

> <EXACT_MASS>
582.194855796

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
58.65191145960938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3E)-3-[2-(acetyloxy)ethylidene]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.4248046690000002

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.502885422955552

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.50284178417247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288777

> <JCHEM_POLAR_SURFACE_AREA>
207.73999999999992

> <JCHEM_REFRACTIVITY>
137.16349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5E)-5-[2-(acetyloxy)ethylidene]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035217
     RDKit          3D
10-Acetoxyligustroside
 75 77  0  0  0  0  0  0  0  0999 V2000
    3.5304    3.3922    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    2.5243    0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    1.9993    1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    2.3644    2.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    1.1077    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    0.6768    2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.1937    2.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -0.1111    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -1.3331    0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -1.5275    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -2.6268    1.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -2.8851    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136   -1.8562    1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5603   -2.2430    1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -3.0885   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130   -4.2341   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674   -1.9131   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170   -2.2453   -2.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -1.6541   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -2.6788   -1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    0.6831   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.3864   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    2.2100   -1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    3.6032   -1.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    3.9840   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    5.4226   -1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    3.1725   -1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    0.5617    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    0.7734   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    0.0654   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -0.5595    0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    0.1356   -1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -0.4735   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    0.0994    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -0.5278    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7248    0.0165    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   -0.5441    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610   -1.6635    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3073   -2.2060    1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911   -2.2081    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -1.6480    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    3.6250   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    3.0136    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    4.3817    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    1.0304    3.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310    0.3896    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606   -0.6404    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -3.8724    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994   -0.8529    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8414   -1.8760    2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0396   -1.6493    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082   -3.1930   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890   -4.7468   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390   -1.0322   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678   -2.1152   -3.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972   -0.7117   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -3.2566   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    1.3819   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.9561   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    2.0655   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996    5.6337   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    5.5634   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    6.1075   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -0.5717    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.1608   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.7706   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -0.4637   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.5589   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -0.0708    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.1778   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490    0.8901   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8817   -0.1197   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4300   -3.0089    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702   -3.0863    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -2.0786    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  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
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 28  5  1  0
 41 35  1  0
 19 10  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  6 45  1  0
  8 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 37 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.646  19.756   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.913  16.489   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.426  16.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671  17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.735  18.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.004  18.480   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.223  19.065   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.671  20.790   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003  22.330   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336  20.790   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.337  17.179   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  17.710   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   36                                                            
CONECT    3    5   15                                                       
CONECT    4    6   15                                                       
CONECT    5    3   16                                                       
CONECT    6    4   16                                                       
CONECT    7    9   15                                                       
CONECT    8   10   17                                                       
CONECT    9    7   38                                                       
CONECT   10    8   37                                                       
CONECT   11   18   21                                                       
CONECT   12   20   28                                                       
CONECT   13   19   39                                                       
CONECT   14    1   29   37                                                  
CONECT   15    3    4    7                                                  
CONECT   16    5    6   30                                                  
CONECT   17    8   18   26                                                  
CONECT   18   11   17   19                                                  
CONECT   19   13   18   25                                                  
CONECT   20   12   22   40                                                  
CONECT   21   11   31   38                                                  
CONECT   22   20   23   32                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   27   34                                                  
CONECT   25   19   35   36                                                  
CONECT   26   17   39   41                                                  
CONECT   27   24   40   41                                                  
CONECT   28   12                                                            
CONECT   29   14                                                            
CONECT   30   16                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36    2   25                                                       
CONECT   37   10   14                                                       
CONECT   38    9   21                                                       
CONECT   39   13   26                                                       
CONECT   40   20   27                                                       
CONECT   41   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

COMPND    HMDB0035217
HETATM    1  C1  UNL     1       3.530   3.392   0.955  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.471   2.524   0.705  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.604   1.999   1.618  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.814   2.364   2.825  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.508   1.108   1.397  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.257   0.677   2.389  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.330  -0.194   2.188  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.114  -0.111   0.986  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.345  -1.333   0.431  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.750  -1.528   0.383  1.00  0.00           C  
HETATM   11  O5  UNL     1      -4.106  -2.627   1.136  1.00  0.00           O  
HETATM   12  C7  UNL     1      -5.438  -2.885   1.183  1.00  0.00           C  
HETATM   13  C8  UNL     1      -6.214  -1.856   1.949  1.00  0.00           C  
HETATM   14  O6  UNL     1      -7.560  -2.243   1.936  1.00  0.00           O  
HETATM   15  C9  UNL     1      -6.009  -3.089  -0.221  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.513  -4.234  -0.807  1.00  0.00           O  
HETATM   17  C10 UNL     1      -5.667  -1.913  -1.108  1.00  0.00           C  
HETATM   18  O8  UNL     1      -6.017  -2.245  -2.414  1.00  0.00           O  
HETATM   19  C11 UNL     1      -4.189  -1.654  -1.062  1.00  0.00           C  
HETATM   20  O9  UNL     1      -3.461  -2.679  -1.664  1.00  0.00           O  
HETATM   21  C12 UNL     1      -1.310   0.683  -0.041  1.00  0.00           C  
HETATM   22  C13 UNL     1      -2.029   1.386  -0.857  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.483   2.210  -1.905  1.00  0.00           C  
HETATM   24  O10 UNL     1      -1.836   3.603  -1.759  1.00  0.00           O  
HETATM   25  C15 UNL     1      -3.149   3.984  -1.771  1.00  0.00           C  
HETATM   26  C16 UNL     1      -3.578   5.423  -1.622  1.00  0.00           C  
HETATM   27  O11 UNL     1      -4.111   3.172  -1.905  1.00  0.00           O  
HETATM   28  C17 UNL     1       0.099   0.562   0.041  1.00  0.00           C  
HETATM   29  C18 UNL     1       1.078   0.773  -0.997  1.00  0.00           C  
HETATM   30  C19 UNL     1       2.366   0.065  -0.564  1.00  0.00           C  
HETATM   31  O12 UNL     1       2.418  -0.560   0.515  1.00  0.00           O  
HETATM   32  O13 UNL     1       3.458   0.136  -1.391  1.00  0.00           O  
HETATM   33  C20 UNL     1       4.679  -0.474  -1.081  1.00  0.00           C  
HETATM   34  C21 UNL     1       5.253   0.099   0.165  1.00  0.00           C  
HETATM   35  C22 UNL     1       6.559  -0.528   0.512  1.00  0.00           C  
HETATM   36  C23 UNL     1       7.725   0.016   0.026  1.00  0.00           C  
HETATM   37  C24 UNL     1       8.965  -0.544   0.331  1.00  0.00           C  
HETATM   38  C25 UNL     1       9.061  -1.663   1.130  1.00  0.00           C  
HETATM   39  O14 UNL     1      10.307  -2.206   1.421  1.00  0.00           O  
HETATM   40  C26 UNL     1       7.891  -2.208   1.617  1.00  0.00           C  
HETATM   41  C27 UNL     1       6.649  -1.648   1.313  1.00  0.00           C  
HETATM   42  H1  UNL     1       4.002   3.625  -0.044  1.00  0.00           H  
HETATM   43  H2  UNL     1       4.291   3.014   1.637  1.00  0.00           H  
HETATM   44  H3  UNL     1       3.096   4.382   1.277  1.00  0.00           H  
HETATM   45  H4  UNL     1      -0.020   1.030   3.405  1.00  0.00           H  
HETATM   46  H5  UNL     1      -3.031   0.390   1.246  1.00  0.00           H  
HETATM   47  H6  UNL     1      -4.261  -0.640   0.803  1.00  0.00           H  
HETATM   48  H7  UNL     1      -5.647  -3.872   1.698  1.00  0.00           H  
HETATM   49  H8  UNL     1      -6.099  -0.853   1.521  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.841  -1.876   2.996  1.00  0.00           H  
HETATM   51  H10 UNL     1      -8.040  -1.649   2.549  1.00  0.00           H  
HETATM   52  H11 UNL     1      -7.108  -3.193  -0.138  1.00  0.00           H  
HETATM   53  H12 UNL     1      -4.989  -4.747  -0.160  1.00  0.00           H  
HETATM   54  H13 UNL     1      -6.239  -1.032  -0.819  1.00  0.00           H  
HETATM   55  H14 UNL     1      -5.268  -2.115  -3.020  1.00  0.00           H  
HETATM   56  H15 UNL     1      -3.997  -0.712  -1.593  1.00  0.00           H  
HETATM   57  H16 UNL     1      -3.026  -3.257  -0.992  1.00  0.00           H  
HETATM   58  H17 UNL     1      -3.160   1.382  -0.775  1.00  0.00           H  
HETATM   59  H18 UNL     1      -2.125   1.956  -2.836  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.506   2.066  -2.301  1.00  0.00           H  
HETATM   61  H20 UNL     1      -4.200   5.634  -2.521  1.00  0.00           H  
HETATM   62  H21 UNL     1      -4.211   5.563  -0.745  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.708   6.108  -1.681  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.276  -0.572   0.277  1.00  0.00           H  
HETATM   65  H24 UNL     1       0.818   0.161  -1.891  1.00  0.00           H  
HETATM   66  H25 UNL     1       1.474   1.771  -1.209  1.00  0.00           H  
HETATM   67  H26 UNL     1       5.386  -0.464  -1.938  1.00  0.00           H  
HETATM   68  H27 UNL     1       4.464  -1.559  -0.868  1.00  0.00           H  
HETATM   69  H28 UNL     1       4.585  -0.071   1.009  1.00  0.00           H  
HETATM   70  H29 UNL     1       5.443   1.178  -0.003  1.00  0.00           H  
HETATM   71  H30 UNL     1       7.649   0.890  -0.597  1.00  0.00           H  
HETATM   72  H31 UNL     1       9.882  -0.120  -0.049  1.00  0.00           H  
HETATM   73  H32 UNL     1      10.430  -3.009   1.990  1.00  0.00           H  
HETATM   74  H33 UNL     1       7.970  -3.086   2.243  1.00  0.00           H  
HETATM   75  H34 UNL     1       5.738  -2.079   1.696  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   28
CONECT    6    7   45
CONECT    7    8
CONECT    8    9   21   46
CONECT    9   10
CONECT   10   11   19   47
CONECT   11   12
CONECT   12   13   15   48
CONECT   13   14   49   50
CONECT   14   51
CONECT   15   16   17   52
CONECT   16   53
CONECT   17   18   19   54
CONECT   18   55
CONECT   19   20   56
CONECT   20   57
CONECT   21   22   22   28
CONECT   22   23   58
CONECT   23   24   59   60
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   61   62   63
CONECT   28   29   64
CONECT   29   30   65   66
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   67   68
CONECT   34   35   69   70
CONECT   35   36   36   41
CONECT   36   37   71
CONECT   37   38   38   72
CONECT   38   39   40
CONECT   39   73
CONECT   40   41   41   74
CONECT   41   75
END

HMDB0035217
     RDKit          3D
10-Acetoxyligustroside
 75 77  0  0  0  0  0  0  0  0999 V2000
    3.5304    3.3922    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    2.5243    0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    1.9993    1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    2.3644    2.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    1.1077    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    0.6768    2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.1937    2.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -0.1111    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -1.3331    0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -1.5275    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -2.6268    1.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -2.8851    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136   -1.8562    1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5603   -2.2430    1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -3.0885   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130   -4.2341   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674   -1.9131   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170   -2.2453   -2.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -1.6541   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -2.6788   -1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    0.6831   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.3864   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    2.2100   -1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    3.6032   -1.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    3.9840   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    5.4226   -1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    3.1725   -1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    0.5617    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    0.7734   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    0.0654   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -0.5595    0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    0.1356   -1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -0.4735   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    0.0994    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -0.5278    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7248    0.0165    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   -0.5441    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610   -1.6635    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3073   -2.2060    1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911   -2.2081    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -1.6480    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    3.6250   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    3.0136    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    4.3817    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    1.0304    3.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310    0.3896    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606   -0.6404    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -3.8724    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994   -0.8529    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8414   -1.8760    2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0396   -1.6493    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082   -3.1930   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890   -4.7468   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390   -1.0322   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678   -2.1152   -3.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972   -0.7117   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -3.2566   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    1.3819   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.9561   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    2.0655   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996    5.6337   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    5.5634   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    6.1075   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -0.5717    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.1608   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.7706   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -0.4637   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.5589   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -0.0708    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.1778   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490    0.8901   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8817   -0.1197   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4300   -3.0089    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702   -3.0863    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -2.0786    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  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
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 28  5  1  0
 41 35  1  0
 19 10  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  6 45  1  0
  8 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 37 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl (3E)-3-[2-(acetyloxy)ethylidene]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid	HMDB

Chemical Formula

C₂₇H₃₄O₁₄

Average Molecular Weight

582.5505

Monoisotopic Molecular Weight

582.194855796

IUPAC Name

methyl (3E)-3-[2-(acetyloxy)ethylidene]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (5E)-5-[2-(acetyloxy)ethylidene]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

57799-95-8

SMILES

COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3/b17-8+

InChI Key

DKRXODJAISNRGA-CAOOACKPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Glycosyl compound
Secoiridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Tyrosol derivative
Tricarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Sugar acid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035217)

Source

Endogenous

Endogenous (HMDB: HMDB0035217)

Plant

Plant (HMDB: HMDB0035217)

Animal

Animal (HMDB: HMDB0035217)

Exogenous

Food

Food (HMDB: HMDB0035217)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0035217)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035217)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035217)

Lipid metabolism pathway (HMDB: HMDB0035217)

Cellular process

Cell signaling (HMDB: HMDB0035217)

Biochemical process

Lipid transport (HMDB: HMDB0035217)

Role

Biological role

Energy source (HMDB: HMDB0035217)

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	886.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	0.51	ALOGPS
logP	-0.42	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.74 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	137.16 m³·mol⁻¹	ChemAxon
Polarizability	58.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	231.479	31661259
DarkChem	[M-H]-	223.878	31661259
DeepCCS	[M+H]+	221.951	30932474
DeepCCS	[M-H]-	219.555	30932474
DeepCCS	[M-2H]-	252.439	30932474
DeepCCS	[M+Na]+	227.864	30932474
AllCCS	[M+H]+	230.0	32859911
AllCCS	[M+H-H2O]+	228.8	32859911
AllCCS	[M+NH4]+	231.0	32859911
AllCCS	[M+Na]+	231.3	32859911
AllCCS	[M-H]-	220.2	32859911
AllCCS	[M+Na-2H]-	222.3	32859911
AllCCS	[M+HCOO]-	224.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Acetoxyligustroside	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	5068.1	Standard polar	33892256
10-Acetoxyligustroside	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	3779.7	Standard non polar	33892256
10-Acetoxyligustroside	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4571.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Acetoxyligustroside,1TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4351.5	Semi standard non polar	33892256
10-Acetoxyligustroside,1TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4352.2	Semi standard non polar	33892256
10-Acetoxyligustroside,1TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4331.8	Semi standard non polar	33892256
10-Acetoxyligustroside,1TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4351.5	Semi standard non polar	33892256
10-Acetoxyligustroside,1TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4364.7	Semi standard non polar	33892256
10-Acetoxyligustroside,2TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4289.6	Semi standard non polar	33892256
10-Acetoxyligustroside,2TMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4281.2	Semi standard non polar	33892256
10-Acetoxyligustroside,2TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4267.6	Semi standard non polar	33892256
10-Acetoxyligustroside,2TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4285.6	Semi standard non polar	33892256
10-Acetoxyligustroside,2TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4278.0	Semi standard non polar	33892256
10-Acetoxyligustroside,2TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4285.9	Semi standard non polar	33892256
10-Acetoxyligustroside,2TMS,isomer #6	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4292.7	Semi standard non polar	33892256
10-Acetoxyligustroside,2TMS,isomer #7	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4289.3	Semi standard non polar	33892256
10-Acetoxyligustroside,2TMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4268.9	Semi standard non polar	33892256
10-Acetoxyligustroside,2TMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4268.2	Semi standard non polar	33892256
10-Acetoxyligustroside,3TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4229.0	Semi standard non polar	33892256
10-Acetoxyligustroside,3TMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4210.6	Semi standard non polar	33892256
10-Acetoxyligustroside,3TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4225.4	Semi standard non polar	33892256
10-Acetoxyligustroside,3TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4230.5	Semi standard non polar	33892256
10-Acetoxyligustroside,3TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4200.5	Semi standard non polar	33892256
10-Acetoxyligustroside,3TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4231.3	Semi standard non polar	33892256
10-Acetoxyligustroside,3TMS,isomer #6	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4226.0	Semi standard non polar	33892256
10-Acetoxyligustroside,3TMS,isomer #7	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4207.3	Semi standard non polar	33892256
10-Acetoxyligustroside,3TMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4234.9	Semi standard non polar	33892256
10-Acetoxyligustroside,3TMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4239.7	Semi standard non polar	33892256
10-Acetoxyligustroside,4TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4133.1	Semi standard non polar	33892256
10-Acetoxyligustroside,4TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4191.3	Semi standard non polar	33892256
10-Acetoxyligustroside,4TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4179.8	Semi standard non polar	33892256
10-Acetoxyligustroside,4TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4161.9	Semi standard non polar	33892256
10-Acetoxyligustroside,4TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C=C1	4152.2	Semi standard non polar	33892256
10-Acetoxyligustroside,1TBDMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4521.6	Semi standard non polar	33892256
10-Acetoxyligustroside,1TBDMS,isomer #2	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4564.2	Semi standard non polar	33892256
10-Acetoxyligustroside,1TBDMS,isomer #3	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4543.5	Semi standard non polar	33892256
10-Acetoxyligustroside,1TBDMS,isomer #4	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4559.3	Semi standard non polar	33892256
10-Acetoxyligustroside,1TBDMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4563.8	Semi standard non polar	33892256
10-Acetoxyligustroside,2TBDMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4642.7	Semi standard non polar	33892256
10-Acetoxyligustroside,2TBDMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4709.2	Semi standard non polar	33892256
10-Acetoxyligustroside,2TBDMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4645.4	Semi standard non polar	33892256
10-Acetoxyligustroside,2TBDMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4647.7	Semi standard non polar	33892256
10-Acetoxyligustroside,2TBDMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4683.2	Semi standard non polar	33892256
10-Acetoxyligustroside,2TBDMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4690.9	Semi standard non polar	33892256
10-Acetoxyligustroside,2TBDMS,isomer #6	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4685.3	Semi standard non polar	33892256
10-Acetoxyligustroside,2TBDMS,isomer #7	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4721.9	Semi standard non polar	33892256
10-Acetoxyligustroside,2TBDMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1	4673.8	Semi standard non polar	33892256
10-Acetoxyligustroside,2TBDMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)/C(=C/COC(C)=O)C1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4712.7	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 - 10-Acetoxyligustroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0603-8700690000-a85a7211cd879879304c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (1 TMS) - 70eV, Positive	splash10-007c-8920365000-64629e1160f5c4a66917	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS ("10-Acetoxyligustroside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetoxyligustroside GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	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 - 10-Acetoxyligustroside 10V, Negative-QTOF	splash10-07c6-8512890000-3fcf33fbf8f86fcc97c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxyligustroside 20V, Negative-QTOF	splash10-0a4i-9211310000-63f8ffc148baf989356a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxyligustroside 40V, Negative-QTOF	splash10-0a4l-9304000000-3a5d2eaad02cf766ec82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxyligustroside 10V, Negative-QTOF	splash10-0a5a-2019540000-bd523d8468bf633c4d71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxyligustroside 20V, Negative-QTOF	splash10-0a4i-9001100000-fe9d4a615a5da0a5684a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxyligustroside 40V, Negative-QTOF	splash10-0a4i-8049110000-21dbcbafcc57c680e1d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxyligustroside 10V, Positive-QTOF	splash10-0229-1963870000-6a0526c53f867aea4d64	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxyligustroside 20V, Positive-QTOF	splash10-0229-2924210000-48423f116f0bec9ad5f8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxyligustroside 40V, Positive-QTOF	splash10-05fr-2942000000-79a1138a63ad9824af04	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxyligustroside 10V, Positive-QTOF	splash10-00rt-0316890000-da2d71e993a4dd558a7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxyligustroside 20V, Positive-QTOF	splash10-0229-2509110000-c3662e6a8b140bb150b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetoxyligustroside 40V, Positive-QTOF	splash10-05fu-9401500000-151e47ad2b1f8720483e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013865

KNApSAcK ID

C00010787

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

131751686

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1848451

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 10-Acetoxyligustroside (HMDB0035217)

MOL for HMDB0035217 (10-Acetoxyligustroside)

3D MOL for HMDB0035217 (10-Acetoxyligustroside)

3D SDF for HMDB0035217 (10-Acetoxyligustroside)

3D-SDF for HMDB0035217 (10-Acetoxyligustroside)

PDB for HMDB0035217 (10-Acetoxyligustroside)

3D PDB for HMDB0035217 (10-Acetoxyligustroside)

SMILES for HMDB0035217 (10-Acetoxyligustroside)

INCHI for HMDB0035217 (10-Acetoxyligustroside)

Structure for HMDB0035217 (10-Acetoxyligustroside)

3D Structure for HMDB0035217 (10-Acetoxyligustroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra