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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:18:46 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039773

Secondary Accession Numbers

HMDB39773

Metabolite Identification

Common Name

11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin

Description

11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin, also known as 11-α-O-β-D-glucopyranosyl-16α-O-methylneoquassin, belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. Based on a literature review a small amount of articles have been published on 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin.

Structure

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


  Mrv0541 05061311232D          

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M  END

HMDB0039773
     RDKit          3D
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin
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M  END


  Mrv0541 05061311232D          

 40 44  0  0  0  0            999 V2000
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    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28  3  1  0  0  0  0
 28 15  1  0  0  0  0
 28 18  1  0  0  0  0
 28 25  1  0  0  0  0
 29  4  1  0  0  0  0
 29 14  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 11  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 26  2  0  0  0  0
 35  5  1  0  0  0  0
 35 16  1  0  0  0  0
 36  6  1  0  0  0  0
 36 19  1  0  0  0  0
 37  7  1  0  0  0  0
 37 23  1  0  0  0  0
 38 17  1  0  0  0  0
 38 27  1  0  0  0  0
 39 18  1  0  0  0  0
 39 19  1  0  0  0  0
 40 24  1  0  0  0  0
 40 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039773

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC2C(C)=C(OC)C(OC3OC(CO)C(O)C(O)C3O)C3C2(C)C(CC2C(C)C=C(OC)C(=O)C32C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3

> <INCHI_KEY>
HVJMGXBLFUQCGE-UHFFFAOYSA-N

> <FORMULA>
C29H44O11

> <MOLECULAR_WEIGHT>
568.6531

> <EXACT_MASS>
568.28836225

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
59.89773755437183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-4,14-dien-3-one

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.15386427133333141

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19985884343319

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209968331651798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836958745472

> <JCHEM_POLAR_SURFACE_AREA>
153.37

> <JCHEM_REFRACTIVITY>
143.473

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-4,14-dien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039773
     RDKit          3D
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin
 84 88  0  0  0  0  0  0  0  0999 V2000
   -1.1468    3.6038    3.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    2.4401    3.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    2.5170    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    3.0426    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    3.0296   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    3.3513   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    1.6344   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    0.7031    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -0.5851   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -1.3627   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -2.7156   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -3.3046   -0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174   -4.1208   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -3.0485    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -2.4854   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -2.6131    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -3.6185    1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -1.8719    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -1.9827    1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -3.1090    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.8272   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -0.0450    0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -0.0131   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    1.2387   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    2.0438   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    3.4462   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    4.1590   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762    1.4420   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    1.6315    0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807    0.0150   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726   -0.6209   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.7410   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -1.9673   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -0.2066   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    1.2109   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    1.7415   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    2.0275    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    2.3154    0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.1642   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -1.3679   -2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    3.3512    4.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    4.3496    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    4.0720    3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    3.4146    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    3.7818   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    3.2947    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    2.6383   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    4.3914   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.5043   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    0.5615    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    1.0081    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -0.2003   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -3.0686   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581   -4.5888   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303   -4.9287   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8765   -3.4990   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -4.1441    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -2.5815    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505   -3.2979   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -3.2601    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -4.5911    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -3.8028    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -3.2536    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -2.8892    2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -4.0444    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -1.4113   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -0.6408   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    2.0312    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    3.5751   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    3.9377   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7683    3.9967   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    2.0064   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    1.4408    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -0.0761   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048   -0.9551   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -0.8136    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -2.3213   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140   -0.2463    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    2.1481   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.9927   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    2.6352   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -2.0078   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -0.4376   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.8941   -2.8218 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
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  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
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 15 16  1  0
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 18 19  1  0
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 21 34  1  0
 34 35  1  0
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 37 38  2  0
 34 39  1  0
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 37  3  1  0
 35  7  1  0
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 39 15  1  0
 32 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
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  6 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
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 32 76  1  0
 33 77  1  0
 34 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 40 82  1  0
 40 83  1  0
 40 84  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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   12   16                                                       
CONECT    9   14   18                                                       
CONECT   10   15   19                                                       
CONECT   11   17   30                                                       
CONECT   12    1    8   14                                                  
CONECT   13    2   15   23                                                  
CONECT   14    9   12   29                                                  
CONECT   15   10   13   28                                                  
CONECT   16    8   26   35                                                  
CONECT   17   11   20   38                                                  
CONECT   18    9   28   39                                                  
CONECT   19   10   36   39                                                  
CONECT   20   17   21   31                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   27   33                                                  
CONECT   23   13   24   37                                                  
CONECT   24   23   25   40                                                  
CONECT   25   24   28   29                                                  
CONECT   26   16   29   34                                                  
CONECT   27   22   38   40                                                  
CONECT   28    3   15   18   25                                             
CONECT   29    4   14   25   26                                             
CONECT   30   11                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   26                                                            
CONECT   35    5   16                                                       
CONECT   36    6   19                                                       
CONECT   37    7   23                                                       
CONECT   38   17   27                                                       
CONECT   39   18   19                                                       
CONECT   40   24   27                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0039773
HETATM    1  C1  UNL     1      -1.147   3.604   3.817  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.152   2.440   3.017  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.379   2.517   1.652  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.522   3.043   1.188  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.562   3.030  -0.320  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.959   3.351  -0.745  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.240   1.634  -0.733  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.122   0.703   0.063  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.068  -0.585  -0.778  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.095  -1.363  -0.376  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.946  -2.716  -0.520  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.136  -3.305  -0.081  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.617  -4.121  -1.073  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.808  -3.048   0.455  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.540  -2.485  -0.142  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.490  -2.613   0.887  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.640  -3.618   1.978  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.603  -1.872   0.948  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.580  -1.983   1.887  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.396  -3.109   2.033  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.684  -0.827  -0.164  1.00  0.00           C  
HETATM   22  O5  UNL     1       1.729  -0.045   0.130  1.00  0.00           O  
HETATM   23  C18 UNL     1       2.824  -0.013  -0.719  1.00  0.00           C  
HETATM   24  O6  UNL     1       3.073   1.239  -1.214  1.00  0.00           O  
HETATM   25  C19 UNL     1       3.882   2.044  -0.427  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.989   3.446  -0.894  1.00  0.00           C  
HETATM   27  O7  UNL     1       4.821   4.159  -0.032  1.00  0.00           O  
HETATM   28  C21 UNL     1       5.276   1.442  -0.297  1.00  0.00           C  
HETATM   29  O8  UNL     1       5.748   1.631   0.988  1.00  0.00           O  
HETATM   30  C22 UNL     1       5.281   0.015  -0.753  1.00  0.00           C  
HETATM   31  O9  UNL     1       6.373  -0.621  -0.143  1.00  0.00           O  
HETATM   32  C23 UNL     1       4.042  -0.741  -0.244  1.00  0.00           C  
HETATM   33  O10 UNL     1       4.138  -1.967  -0.916  1.00  0.00           O  
HETATM   34  C24 UNL     1      -0.678  -0.207  -0.158  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.807   1.211  -0.515  1.00  0.00           C  
HETATM   36  C26 UNL     1      -0.023   1.742  -1.659  1.00  0.00           C  
HETATM   37  C27 UNL     1      -0.381   2.028   0.691  1.00  0.00           C  
HETATM   38  O11 UNL     1       0.820   2.315   0.919  1.00  0.00           O  
HETATM   39  C28 UNL     1      -1.691  -1.164  -0.804  1.00  0.00           C  
HETATM   40  C29 UNL     1      -1.357  -1.368  -2.283  1.00  0.00           C  
HETATM   41  H1  UNL     1      -0.952   3.351   4.864  1.00  0.00           H  
HETATM   42  H2  UNL     1      -0.432   4.350   3.396  1.00  0.00           H  
HETATM   43  H3  UNL     1      -2.163   4.072   3.699  1.00  0.00           H  
HETATM   44  H4  UNL     1      -3.291   3.415   1.809  1.00  0.00           H  
HETATM   45  H5  UNL     1      -1.833   3.782  -0.670  1.00  0.00           H  
HETATM   46  H6  UNL     1      -4.692   3.295   0.083  1.00  0.00           H  
HETATM   47  H7  UNL     1      -4.292   2.638  -1.531  1.00  0.00           H  
HETATM   48  H8  UNL     1      -4.031   4.391  -1.148  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.481   1.504  -1.812  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.848   0.562   1.098  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.193   1.008   0.006  1.00  0.00           H  
HETATM   52  H12 UNL     1      -3.377  -0.200  -1.802  1.00  0.00           H  
HETATM   53  H13 UNL     1      -3.732  -3.069  -1.526  1.00  0.00           H  
HETATM   54  H14 UNL     1      -6.558  -4.589  -0.731  1.00  0.00           H  
HETATM   55  H15 UNL     1      -4.930  -4.929  -1.371  1.00  0.00           H  
HETATM   56  H16 UNL     1      -5.877  -3.499  -1.954  1.00  0.00           H  
HETATM   57  H17 UNL     1      -2.714  -4.144   0.558  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.082  -2.581   1.413  1.00  0.00           H  
HETATM   59  H19 UNL     1      -1.250  -3.298  -0.900  1.00  0.00           H  
HETATM   60  H20 UNL     1      -0.167  -3.260   2.919  1.00  0.00           H  
HETATM   61  H21 UNL     1      -0.274  -4.591   1.615  1.00  0.00           H  
HETATM   62  H22 UNL     1      -1.726  -3.803   2.220  1.00  0.00           H  
HETATM   63  H23 UNL     1       2.939  -3.254   1.059  1.00  0.00           H  
HETATM   64  H24 UNL     1       3.255  -2.889   2.751  1.00  0.00           H  
HETATM   65  H25 UNL     1       1.915  -4.044   2.300  1.00  0.00           H  
HETATM   66  H26 UNL     1       0.896  -1.411  -1.064  1.00  0.00           H  
HETATM   67  H27 UNL     1       2.466  -0.641  -1.595  1.00  0.00           H  
HETATM   68  H28 UNL     1       3.473   2.031   0.599  1.00  0.00           H  
HETATM   69  H29 UNL     1       4.386   3.575  -1.906  1.00  0.00           H  
HETATM   70  H30 UNL     1       2.982   3.938  -0.891  1.00  0.00           H  
HETATM   71  H31 UNL     1       5.768   3.997  -0.183  1.00  0.00           H  
HETATM   72  H32 UNL     1       5.954   2.006  -0.984  1.00  0.00           H  
HETATM   73  H33 UNL     1       6.735   1.441   0.955  1.00  0.00           H  
HETATM   74  H34 UNL     1       5.380  -0.076  -1.842  1.00  0.00           H  
HETATM   75  H35 UNL     1       7.005  -0.955  -0.847  1.00  0.00           H  
HETATM   76  H36 UNL     1       4.162  -0.814   0.833  1.00  0.00           H  
HETATM   77  H37 UNL     1       5.061  -2.321  -0.916  1.00  0.00           H  
HETATM   78  H38 UNL     1      -1.014  -0.246   0.931  1.00  0.00           H  
HETATM   79  H39 UNL     1      -0.725   2.148  -2.415  1.00  0.00           H  
HETATM   80  H40 UNL     1       0.572   0.993  -2.220  1.00  0.00           H  
HETATM   81  H41 UNL     1       0.618   2.635  -1.396  1.00  0.00           H  
HETATM   82  H42 UNL     1      -0.464  -2.008  -2.422  1.00  0.00           H  
HETATM   83  H43 UNL     1      -1.196  -0.438  -2.824  1.00  0.00           H  
HETATM   84  H44 UNL     1      -2.171  -1.894  -2.822  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   44
CONECT    5    6    7   45
CONECT    6   46   47   48
CONECT    7    8   35   49
CONECT    8    9   50   51
CONECT    9   10   39   52
CONECT   10   11
CONECT   11   12   14   53
CONECT   12   13
CONECT   13   54   55   56
CONECT   14   15   57   58
CONECT   15   16   39   59
CONECT   16   17   18   18
CONECT   17   60   61   62
CONECT   18   19   21
CONECT   19   20
CONECT   20   63   64   65
CONECT   21   22   34   66
CONECT   22   23
CONECT   23   24   32   67
CONECT   24   25
CONECT   25   26   28   68
CONECT   26   27   69   70
CONECT   27   71
CONECT   28   29   30   72
CONECT   29   73
CONECT   30   31   32   74
CONECT   31   75
CONECT   32   33   76
CONECT   33   77
CONECT   34   35   39   78
CONECT   35   36   37
CONECT   36   79   80   81
CONECT   37   38   38
CONECT   39   40
CONECT   40   82   83   84
END

HMDB0039773
     RDKit          3D
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin
 84 88  0  0  0  0  0  0  0  0999 V2000
   -1.1468    3.6038    3.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    2.4401    3.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    2.5170    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    3.0426    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    3.0296   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    3.3513   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    1.6344   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    0.7031    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -0.5851   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -1.3627   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -2.7156   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -3.3046   -0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174   -4.1208   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -3.0485    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -2.4854   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -2.6131    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -3.6185    1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -1.8719    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -1.9827    1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -3.1090    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.8272   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -0.0450    0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -0.0131   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    1.2387   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    2.0438   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    3.4462   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    4.1590   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762    1.4420   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    1.6315    0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807    0.0150   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726   -0.6209   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.7410   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -1.9673   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -0.2066   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    1.2109   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    1.7415   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    2.0275    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    2.3154    0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.1642   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -1.3679   -2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    3.3512    4.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    4.3496    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    4.0720    3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    3.4146    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    3.7818   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    3.2947    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    2.6383   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    4.3914   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.5043   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    0.5615    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    1.0081    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -0.2003   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -3.0686   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581   -4.5888   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303   -4.9287   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8765   -3.4990   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -4.1441    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -2.5815    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505   -3.2979   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -3.2601    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -4.5911    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -3.8028    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -3.2536    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -2.8892    2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -4.0444    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -1.4113   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -0.6408   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    2.0312    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    3.5751   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    3.9377   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7683    3.9967   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    2.0064   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    1.4408    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -0.0761   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048   -0.9551   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -0.8136    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -2.3213   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140   -0.2463    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    2.1481   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.9927   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    2.6352   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -2.0078   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -0.4376   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.8941   -2.8218 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
  4  5  1  0
  5  6  1  0
  5  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
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 34 39  1  0
 39 40  1  0
 37  3  1  0
 35  7  1  0
 39  9  1  0
 39 15  1  0
 32 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 40 82  1  0
 40 83  1  0
 40 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-a-O-b-D-Glucopyranosyl-16a-O-methylneoquassin	Generator
11-Α-O-β-D-glucopyranosyl-16α-O-methylneoquassin	Generator

Chemical Formula

C₂₉H₄₄O₁₁

Average Molecular Weight

568.6531

Monoisotopic Molecular Weight

568.28836225

IUPAC Name

4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-4,14-dien-3-one

Traditional Name

4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-4,14-dien-3-one

CAS Registry Number

Not Available

SMILES

COC1CC2C(C)=C(OC)C(OC3OC(CO)C(O)C(O)C3O)C3C2(C)C(CC2C(C)C=C(OC)C(=O)C32C)O1

InChI Identifier

InChI=1S/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3

InChI Key

HVJMGXBLFUQCGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Quassinoids

Alternative Parents

Substituents

Quassinoid
Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Cyclohexenone
Monosaccharide
Pyran
Oxane
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039773)

Source

Endogenous

Endogenous (HMDB: HMDB0039773)

Animal

Animal (HMDB: HMDB0039773)

Exogenous

Food

Food (HMDB: HMDB0039773)

Exogenous (HMDB: HMDB0039773)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039773)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039773)

Lipid metabolism pathway (HMDB: HMDB0039773)

Cellular process

Cell signaling (HMDB: HMDB0039773)

Biochemical process

Lipid transport (HMDB: HMDB0039773)

Role

Biological role

Energy source (HMDB: HMDB0039773)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039773)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.68 g/L	ALOGPS
logP	0.99	ALOGPS
logP	0.15	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.47 m³·mol⁻¹	ChemAxon
Polarizability	59.9 Å³	ChemAxon
Number of Rings	5	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]+	229.734	31661259
DarkChem	[M-H]-	217.8	31661259
DeepCCS	[M-2H]-	253.675	30932474
DeepCCS	[M+Na]+	229.1	30932474
AllCCS	[M+H]+	229.4	32859911
AllCCS	[M+H-H2O]+	228.2	32859911
AllCCS	[M+NH4]+	230.5	32859911
AllCCS	[M+Na]+	230.8	32859911
AllCCS	[M-H]-	226.2	32859911
AllCCS	[M+Na-2H]-	228.6	32859911
AllCCS	[M+HCOO]-	231.4	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.	5.25 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4875 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.29 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	67.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3004.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	167.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	172.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	442.5 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	449.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	202.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	947.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	531.2 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	1430.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	284.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	250.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	186.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	26.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin	COC1CC2C(C)=C(OC)C(OC3OC(CO)C(O)C(O)C3O)C3C2(C)C(CC2C(C)C=C(OC)C(=O)C32C)O1	4029.3	Standard polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin	COC1CC2C(C)=C(OC)C(OC3OC(CO)C(O)C(O)C3O)C3C2(C)C(CC2C(C)C=C(OC)C(=O)C32C)O1	3738.1	Standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin	COC1CC2C(C)=C(OC)C(OC3OC(CO)C(O)C(O)C3O)C3C2(C)C(CC2C(C)C=C(OC)C(=O)C32C)O1	4202.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,1TMS,isomer #1	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(C2(C)C1=O)C34C	4006.5	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,1TMS,isomer #2	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(C2(C)C1=O)C34C	4003.3	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,1TMS,isomer #3	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(C2(C)C1=O)C34C	4002.2	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,1TMS,isomer #4	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(C2(C)C1=O)C34C	3995.3	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,2TMS,isomer #1	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(C2(C)C1=O)C34C	3938.8	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,2TMS,isomer #2	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(C2(C)C1=O)C34C	3939.8	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,2TMS,isomer #3	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(C2(C)C1=O)C34C	3933.3	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,2TMS,isomer #4	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(C2(C)C1=O)C34C	3937.4	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,2TMS,isomer #5	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(C2(C)C1=O)C34C	3937.3	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,2TMS,isomer #6	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(C2(C)C1=O)C34C	3943.7	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,3TMS,isomer #1	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(C2(C)C1=O)C34C	3855.6	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,3TMS,isomer #2	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(C2(C)C1=O)C34C	3838.7	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,3TMS,isomer #3	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(C2(C)C1=O)C34C	3839.6	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,3TMS,isomer #4	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(C2(C)C1=O)C34C	3848.3	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,4TMS,isomer #1	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(C2(C)C1=O)C34C	3759.3	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,1TBDMS,isomer #1	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(C2(C)C1=O)C34C	4197.8	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,1TBDMS,isomer #2	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(C2(C)C1=O)C34C	4221.3	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,1TBDMS,isomer #3	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(C2(C)C1=O)C34C	4206.1	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,1TBDMS,isomer #4	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(C2(C)C1=O)C34C	4211.4	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,2TBDMS,isomer #1	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(C2(C)C1=O)C34C	4324.3	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,2TBDMS,isomer #2	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(C2(C)C1=O)C34C	4321.4	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,2TBDMS,isomer #3	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(C2(C)C1=O)C34C	4314.8	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,2TBDMS,isomer #4	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C(C2(C)C1=O)C34C	4336.9	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,2TBDMS,isomer #5	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C(C2(C)C1=O)C34C	4340.5	Semi standard non polar	33892256
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,2TBDMS,isomer #6	COC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(C2(C)C1=O)C34C	4342.1	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 - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-8401290000-716a6c93fd4271ab7081	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (1 TMS) - 70eV, Positive	splash10-05br-5732119000-8016de523bb11dafcc37	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS ("11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin GC-MS (TBDMS_2_4) - 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 - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin 10V, Positive-QTOF	splash10-0pvr-0106790000-1d50d22df9e2eb7abb33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin 20V, Positive-QTOF	splash10-0a4j-0109410000-613ae5de06d6cddf06d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin 40V, Positive-QTOF	splash10-053g-0129100000-6e8656b78c829617907a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin 10V, Negative-QTOF	splash10-066r-2201490000-66656b05b9bb909fe2a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin 20V, Negative-QTOF	splash10-0a4r-2209650000-6427a9abcca26692b867	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin 40V, Negative-QTOF	splash10-0a4i-9005100000-d414dc18702464dd829a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin 10V, Positive-QTOF	splash10-0aor-0002970000-5d1beb61a46d7e509f25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin 20V, Positive-QTOF	splash10-014i-0001390000-fa44c6051102daa901a3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin 40V, Positive-QTOF	splash10-014i-4101900000-8138118a82395dc12c3f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin 10V, Negative-QTOF	splash10-014i-0000090000-f4ebc797e6eea1a03b62	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin 20V, Negative-QTOF	splash10-014i-1000290000-d1952b047c8a9012ea86	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin 40V, Negative-QTOF	splash10-0ab9-9008240000-c5d3d11fdf21dba52897	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019421

KNApSAcK ID

C00029637

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

131752723

PDB ID

Not Available

ChEBI ID

191791

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin (HMDB0039773)

MOL for HMDB0039773 (11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin)

3D MOL for HMDB0039773 (11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin)

3D SDF for HMDB0039773 (11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin)

3D-SDF for HMDB0039773 (11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin)

PDB for HMDB0039773 (11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin)

3D PDB for HMDB0039773 (11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin)

SMILES for HMDB0039773 (11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin)

INCHI for HMDB0039773 (11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin)

Structure for HMDB0039773 (11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin)

3D Structure for HMDB0039773 (11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra