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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:05:26 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038749

Secondary Accession Numbers

HMDB38749

Metabolite Identification

Common Name

Osmanthuside B

Description

Osmanthuside B belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Osmanthuside B has been detected, but not quantified in, herbs and spices. This could make osmanthuside b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Osmanthuside B.

Structure

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


  Mrv0541 05061310372D          

 42 45  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
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 41 21  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 42 29  1  0  0  0  0
M  END

HMDB0038749
     RDKit          3D
Osmanthuside B
 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.0711    2.9816   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
M  END


  Mrv0541 05061310372D          

 42 45  0  0  0  0            999 V2000
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   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 13 12  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  2  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 24  1  0  0  0  0
 30 14  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 13  1  0  0  0  0
 38 28  1  0  0  0  0
 39 15  1  0  0  0  0
 39 29  1  0  0  0  0
 40 20  1  0  0  0  0
 40 28  1  0  0  0  0
 41 21  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 42 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038749

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-13-12-17-4-9-19(32)10-5-17)40-20(14-30)26(27)41-21(33)11-6-16-2-7-18(31)8-3-16/h2-11,15,20,22-32,34-37H,12-14H2,1H3/b11-6+

> <INCHI_KEY>
PRTREKIVGSNQRM-IZZDOVSWSA-N

> <FORMULA>
C29H36O13

> <MOLECULAR_WEIGHT>
592.5883

> <EXACT_MASS>
592.215591238

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
60.107981248444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.4265560036666671

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.258376036846569

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.334216615156752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981814819846054

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999993

> <JCHEM_REFRACTIVITY>
144.44129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038749
     RDKit          3D
Osmanthuside B
 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.0711    2.9816   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055    2.8867   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    1.8764    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.9062    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.0584    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.0434    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    0.0307    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    1.0906   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470   -1.1958    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -0.8530   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -1.2634   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   -0.8311   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872   -1.2411   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111   -0.4000    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0531   -0.7572    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6284   -1.9663    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954   -2.2995    0.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6538   -2.4532   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -2.1423   -0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -1.8955   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -1.1317   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.8996   -3.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -1.3548    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -1.4083    0.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -2.2071    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -2.9345    1.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -2.2189    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -1.4619    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537   -1.4525   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7785   -0.6309   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1474   -0.5885   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9444   -1.4025   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3387   -1.4142   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3591   -2.2360    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670   -2.2596    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    3.3128    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    3.4443    2.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    4.3223    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    4.2280    2.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    4.2429    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    5.2201   -0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863    2.2120   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    2.8517   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    4.0167   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809    2.6786   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    1.4684    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.0246    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    0.2996    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    1.5264   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -1.7404    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -0.7840    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -2.3640    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -1.2052   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    0.2921   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    0.5405    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6480   -0.0944    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6708   -2.0207    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -3.7770   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204   -3.1404   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -2.9114   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -0.1479   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -1.1455   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -1.3650   -3.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -2.1004    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -2.8817    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -0.7866   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753    0.0159   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6317    0.0552   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8112   -2.0350   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -2.8710    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5928   -2.9310    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    3.4866    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    3.9662    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    5.3341    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    3.2676    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    4.4265    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    6.0013   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 11 12  1  0
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 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
  4 37  1  0
 37 38  1  0
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 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 24  6  1  0
 36 30  1  0
 19 13  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  0
  6 48  1  0
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  8 50  1  0
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 11 52  1  0
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 12 55  1  0
 14 56  1  0
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 17 58  1  0
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 24 65  1  0
 28 66  1  0
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 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  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      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2    7   16                                                       
CONECT    3    8   16                                                       
CONECT    4    9   17                                                       
CONECT    5   10   17                                                       
CONECT    6   11   16                                                       
CONECT    7    2   18                                                       
CONECT    8    3   18                                                       
CONECT    9    4   19                                                       
CONECT   10    5   19                                                       
CONECT   11    6   21                                                       
CONECT   12   13   17                                                       
CONECT   13   12   38                                                       
CONECT   14   20   30                                                       
CONECT   15    1   22   39                                                  
CONECT   16    2    3    6                                                  
CONECT   17    4    5   12                                                  
CONECT   18    7    8   31                                                  
CONECT   19    9   10   32                                                  
CONECT   20   14   26   40                                                  
CONECT   21   11   33   41                                                  
CONECT   22   15   23   34                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   29   36                                                  
CONECT   25   27   28   37                                                  
CONECT   26   20   27   41                                                  
CONECT   27   25   26   42                                                  
CONECT   28   25   38   40                                                  
CONECT   29   24   39   42                                                  
CONECT   30   14                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   13   28                                                       
CONECT   39   15   29                                                       
CONECT   40   20   28                                                       
CONECT   41   21   26                                                       
CONECT   42   27   29                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0038749
HETATM    1  C1  UNL     1      -2.071   2.982  -1.463  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.805   2.887  -0.162  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.391   1.876   0.669  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.075   1.906   1.037  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.383   1.058   0.211  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.179  -0.043   0.807  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.665   0.031   0.671  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.050   1.091  -0.153  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.347  -1.196   0.195  1.00  0.00           C  
HETATM   10  O4  UNL     1       3.455  -0.853  -0.619  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.656  -1.263  -0.112  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.739  -0.831  -1.074  1.00  0.00           C  
HETATM   13  C9  UNL     1       7.087  -1.241  -0.593  1.00  0.00           C  
HETATM   14  C10 UNL     1       7.811  -0.400   0.211  1.00  0.00           C  
HETATM   15  C11 UNL     1       9.053  -0.757   0.667  1.00  0.00           C  
HETATM   16  C12 UNL     1       9.628  -1.966   0.342  1.00  0.00           C  
HETATM   17  O5  UNL     1      10.895  -2.299   0.823  1.00  0.00           O  
HETATM   18  C13 UNL     1       8.904  -2.821  -0.469  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.654  -2.453  -0.923  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.647  -2.142  -0.462  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.376  -1.895  -0.873  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.224  -1.132  -2.142  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.861  -1.900  -3.149  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.380  -1.355   0.305  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.752  -1.408   0.233  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.589  -2.207   0.986  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.966  -2.934   1.799  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.037  -2.219   0.866  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.703  -1.462   0.019  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.154  -1.452  -0.123  1.00  0.00           C  
HETATM   31  C22 UNL     1      -6.778  -0.631  -1.032  1.00  0.00           C  
HETATM   32  C23 UNL     1      -8.147  -0.589  -1.200  1.00  0.00           C  
HETATM   33  C24 UNL     1      -8.944  -1.402  -0.429  1.00  0.00           C  
HETATM   34  O10 UNL     1     -10.339  -1.414  -0.544  1.00  0.00           O  
HETATM   35  C25 UNL     1      -8.359  -2.236   0.488  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.967  -2.260   0.640  1.00  0.00           C  
HETATM   37  C27 UNL     1      -0.522   3.313   1.032  1.00  0.00           C  
HETATM   38  O11 UNL     1       0.448   3.444   2.045  1.00  0.00           O  
HETATM   39  C28 UNL     1      -1.577   4.322   1.357  1.00  0.00           C  
HETATM   40  O12 UNL     1      -1.946   4.228   2.699  1.00  0.00           O  
HETATM   41  C29 UNL     1      -2.800   4.243   0.510  1.00  0.00           C  
HETATM   42  O13 UNL     1      -2.732   5.220  -0.465  1.00  0.00           O  
HETATM   43  H1  UNL     1      -1.286   2.212  -1.601  1.00  0.00           H  
HETATM   44  H2  UNL     1      -2.754   2.852  -2.354  1.00  0.00           H  
HETATM   45  H3  UNL     1      -1.643   4.017  -1.609  1.00  0.00           H  
HETATM   46  H4  UNL     1      -3.881   2.679  -0.411  1.00  0.00           H  
HETATM   47  H5  UNL     1      -1.014   1.468   2.076  1.00  0.00           H  
HETATM   48  H6  UNL     1      -0.081   0.025   1.885  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.131   0.300   1.670  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.289   1.526  -0.578  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.834  -1.740   1.067  1.00  0.00           H  
HETATM   52  H10 UNL     1       4.883  -0.784   0.860  1.00  0.00           H  
HETATM   53  H11 UNL     1       4.749  -2.364   0.002  1.00  0.00           H  
HETATM   54  H12 UNL     1       5.575  -1.205  -2.104  1.00  0.00           H  
HETATM   55  H13 UNL     1       5.774   0.292  -1.165  1.00  0.00           H  
HETATM   56  H14 UNL     1       7.391   0.541   0.478  1.00  0.00           H  
HETATM   57  H15 UNL     1       9.648  -0.094   1.313  1.00  0.00           H  
HETATM   58  H16 UNL     1      11.671  -2.021   0.228  1.00  0.00           H  
HETATM   59  H17 UNL     1       9.352  -3.777  -0.729  1.00  0.00           H  
HETATM   60  H18 UNL     1       7.120  -3.140  -1.550  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.090  -2.911  -1.074  1.00  0.00           H  
HETATM   62  H20 UNL     1       0.681  -0.148  -2.182  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.844  -1.145  -2.462  1.00  0.00           H  
HETATM   64  H22 UNL     1       1.026  -1.365  -3.961  1.00  0.00           H  
HETATM   65  H23 UNL     1      -0.116  -2.100   1.108  1.00  0.00           H  
HETATM   66  H24 UNL     1      -4.593  -2.882   1.504  1.00  0.00           H  
HETATM   67  H25 UNL     1      -4.126  -0.787  -0.629  1.00  0.00           H  
HETATM   68  H26 UNL     1      -6.175   0.016  -1.647  1.00  0.00           H  
HETATM   69  H27 UNL     1      -8.632   0.055  -1.912  1.00  0.00           H  
HETATM   70  H28 UNL     1     -10.811  -2.035  -1.182  1.00  0.00           H  
HETATM   71  H29 UNL     1      -8.989  -2.871   1.089  1.00  0.00           H  
HETATM   72  H30 UNL     1      -6.593  -2.931   1.370  1.00  0.00           H  
HETATM   73  H31 UNL     1      -0.008   3.487   0.088  1.00  0.00           H  
HETATM   74  H32 UNL     1       1.231   3.966   1.715  1.00  0.00           H  
HETATM   75  H33 UNL     1      -1.089   5.334   1.258  1.00  0.00           H  
HETATM   76  H34 UNL     1      -2.005   3.268   2.912  1.00  0.00           H  
HETATM   77  H35 UNL     1      -3.717   4.426   1.104  1.00  0.00           H  
HETATM   78  H36 UNL     1      -2.172   6.001  -0.195  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4
CONECT    4    5   37   47
CONECT    5    6
CONECT    6    7   24   48
CONECT    7    8    9   49
CONECT    8   50
CONECT    9   10   20   51
CONECT   10   11
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   14   19
CONECT   14   15   56
CONECT   15   16   16   57
CONECT   16   17   18
CONECT   17   58
CONECT   18   19   19   59
CONECT   19   60
CONECT   20   21
CONECT   21   22   24   61
CONECT   22   23   62   63
CONECT   23   64
CONECT   24   25   65
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   66
CONECT   29   30   67
CONECT   30   31   31   36
CONECT   31   32   68
CONECT   32   33   33   69
CONECT   33   34   35
CONECT   34   70
CONECT   35   36   36   71
CONECT   36   72
CONECT   37   38   39   73
CONECT   38   74
CONECT   39   40   41   75
CONECT   40   76
CONECT   41   42   77
CONECT   42   78
END

HMDB0038749
     RDKit          3D
Osmanthuside B
 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.0711    2.9816   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055    2.8867   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    1.8764    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.9062    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.0584    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.0434    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    0.0307    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    1.0906   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470   -1.1958    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -0.8530   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -1.2634   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   -0.8311   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872   -1.2411   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111   -0.4000    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0531   -0.7572    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6284   -1.9663    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954   -2.2995    0.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9039   -2.8206   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538   -2.4532   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -2.1423   -0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -1.8955   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -1.1317   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.8996   -3.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -1.3548    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -1.4083    0.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -2.2071    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -2.9345    1.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -2.2189    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -1.4619    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537   -1.4525   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7785   -0.6309   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1474   -0.5885   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9444   -1.4025   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3387   -1.4142   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3591   -2.2360    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670   -2.2596    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    3.3128    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    3.4443    2.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    4.3223    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    4.2280    2.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    4.2429    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    5.2201   -0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863    2.2120   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    2.8517   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    4.0167   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809    2.6786   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    1.4684    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.0246    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    0.2996    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    1.5264   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -1.7404    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -0.7840    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -2.3640    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -1.2052   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    0.2921   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    0.5405    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6480   -0.0944    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6708   -2.0207    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -3.7770   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204   -3.1404   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -2.9114   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -0.1479   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -1.1455   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -1.3650   -3.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -2.1004    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -2.8817    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -0.7866   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753    0.0159   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6317    0.0552   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8112   -2.0350   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -2.8710    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5928   -2.9310    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    3.4866    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    3.9662    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    5.3341    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    3.2676    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    4.4265    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    6.0013   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 24  6  1  0
 36 30  1  0
 19 13  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 28 66  1  0
 29 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₂₉H₃₆O₁₃

Average Molecular Weight

592.5883

Monoisotopic Molecular Weight

592.215591238

IUPAC Name

5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

94492-23-6

SMILES

CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-13-12-17-4-9-19(32)10-5-17)40-20(14-30)26(27)41-21(33)11-6-16-2-7-18(31)8-3-16/h2-11,15,20,22-32,34-37H,12-14H2,1H3/b11-6+

InChI Key

PRTREKIVGSNQRM-IZZDOVSWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Oxane
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Primary alcohol
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	80 - 85 °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	0.65 g/L	ALOGPS
logP	0.85	ALOGPS
logP	1.43	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	144.44 m³·mol⁻¹	ChemAxon
Polarizability	60.11 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	230.752	30932474
DeepCCS	[M-H]-	228.356	30932474
DeepCCS	[M-2H]-	261.47	30932474
DeepCCS	[M+Na]+	236.793	30932474
AllCCS	[M+H]+	233.9	32859911
AllCCS	[M+H-H2O]+	232.9	32859911
AllCCS	[M+NH4]+	234.9	32859911
AllCCS	[M+Na]+	235.2	32859911
AllCCS	[M-H]-	219.5	32859911
AllCCS	[M+Na-2H]-	221.8	32859911
AllCCS	[M+HCOO]-	224.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Osmanthuside B	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	6372.4	Standard polar	33892256
Osmanthuside B	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	4749.3	Standard non polar	33892256
Osmanthuside B	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	5247.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Osmanthuside B,1TMS,isomer #1	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5160.7	Semi standard non polar	33892256
Osmanthuside B,1TMS,isomer #2	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O	5138.6	Semi standard non polar	33892256
Osmanthuside B,1TMS,isomer #3	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O	5190.3	Semi standard non polar	33892256
Osmanthuside B,1TMS,isomer #4	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	5168.8	Semi standard non polar	33892256
Osmanthuside B,1TMS,isomer #5	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5130.4	Semi standard non polar	33892256
Osmanthuside B,1TMS,isomer #6	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	5117.1	Semi standard non polar	33892256
Osmanthuside B,1TMS,isomer #7	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5151.8	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #1	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5073.9	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #10	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4983.7	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #11	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5029.7	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #12	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	5116.5	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #13	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5070.5	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #14	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	5060.8	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #15	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5097.5	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #16	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	5037.3	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #17	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	5000.4	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #18	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	5050.3	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #19	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5017.4	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #2	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5132.0	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #20	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5033.6	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #21	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5022.6	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #3	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5047.4	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #4	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5029.1	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #5	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5021.0	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #6	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5054.7	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #7	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O	5083.8	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #8	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	5070.9	Semi standard non polar	33892256
Osmanthuside B,2TMS,isomer #9	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5016.0	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #1	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	5041.2	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #10	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4886.1	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #11	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4862.2	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #12	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4910.3	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #13	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4896.9	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #14	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4917.1	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #15	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4912.9	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #16	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4939.8	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #17	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4916.3	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #18	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4875.7	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #19	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4938.2	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #2	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	4918.1	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #20	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4887.1	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #21	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4861.4	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #22	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4921.1	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #23	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4856.4	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #24	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4882.4	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #25	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4865.5	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #26	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4955.7	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #27	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4917.7	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #28	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4974.9	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #29	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4931.2	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #3	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4922.5	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #30	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4951.9	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #31	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4943.9	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #32	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4890.4	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #33	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4915.0	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #34	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4898.9	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #35	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4916.0	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #4	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4900.1	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #5	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4942.6	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #6	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	4991.8	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #7	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5004.6	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #8	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4991.3	Semi standard non polar	33892256
Osmanthuside B,3TMS,isomer #9	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5034.7	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #1	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	4866.7	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #10	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4789.6	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #11	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4857.0	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #12	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4807.6	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #13	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4883.8	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #14	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4890.0	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #15	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4899.5	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #16	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4906.5	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #17	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4730.2	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #18	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4755.6	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #19	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4752.6	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #2	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4889.2	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #20	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4830.1	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #21	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4779.7	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #22	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4759.9	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #23	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4821.0	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #24	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4752.9	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #25	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4780.4	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #26	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4779.3	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #27	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4722.9	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #28	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4756.5	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #29	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4749.8	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #3	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4840.4	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #30	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4750.9	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #31	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4783.6	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #32	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4812.2	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #33	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4808.9	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #34	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4859.1	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #35	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4786.6	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #4	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4912.8	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #5	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4763.7	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #6	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4732.2	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #7	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4796.6	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #8	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4767.9	Semi standard non polar	33892256
Osmanthuside B,4TMS,isomer #9	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4789.8	Semi standard non polar	33892256
Osmanthuside B,1TBDMS,isomer #1	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5405.8	Semi standard non polar	33892256
Osmanthuside B,1TBDMS,isomer #2	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O	5367.2	Semi standard non polar	33892256
Osmanthuside B,1TBDMS,isomer #3	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O	5409.2	Semi standard non polar	33892256
Osmanthuside B,1TBDMS,isomer #4	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	5398.8	Semi standard non polar	33892256
Osmanthuside B,1TBDMS,isomer #5	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5373.7	Semi standard non polar	33892256
Osmanthuside B,1TBDMS,isomer #6	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5369.6	Semi standard non polar	33892256
Osmanthuside B,1TBDMS,isomer #7	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5399.8	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #1	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5517.5	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #10	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5417.3	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #11	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5449.1	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #12	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	5537.3	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #13	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5479.8	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #14	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5465.2	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #15	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5502.8	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #16	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5466.3	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #17	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5456.5	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #18	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5490.6	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #19	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5435.9	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #2	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5562.0	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #20	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5439.6	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #21	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5440.5	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #3	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5471.6	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #4	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5448.7	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #5	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5442.8	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #6	CC1OC(OC2C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(CO)OC(OCCC3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5481.4	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #7	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O	5493.0	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #8	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	5525.2	Semi standard non polar	33892256
Osmanthuside B,2TBDMS,isomer #9	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5425.3	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 - Osmanthuside B GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-8910560000-d0747f80f21a4978b94e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (1 TMS) - 70eV, Positive	splash10-0002-9700035000-9f7461d1a7fbc9b083c0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS ("Osmanthuside B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside B GC-MS (TMS_2_16) - 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 - Osmanthuside B 10V, Positive-QTOF	splash10-004j-0610950000-d8d125a5cc81c5386a15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside B 20V, Positive-QTOF	splash10-0002-0911400000-7cc0204e4930bb2a7448	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside B 40V, Positive-QTOF	splash10-0002-1983300000-befb58d3aa6456a1ef92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside B 10V, Negative-QTOF	splash10-0005-1811980000-ade5352e82dac97598fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside B 20V, Negative-QTOF	splash10-03dj-1921400000-a1e161d9526462a96619	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside B 40V, Negative-QTOF	splash10-03dj-2911000000-55116f0f2c7c66e0348b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside B 10V, Negative-QTOF	splash10-0wml-0601940000-e047eadd3fa3c161c316	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside B 20V, Negative-QTOF	splash10-067i-2934730000-3896197580fef2defcc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside B 40V, Negative-QTOF	splash10-014l-7931200000-2b8635dae90dec3fce0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside B 10V, Positive-QTOF	splash10-0a6v-0805950000-d232cd4ac4c73edc4af2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside B 20V, Positive-QTOF	splash10-00mk-1912100000-327fb4a52eb66a672a81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside B 40V, Positive-QTOF	splash10-014i-3900000000-e934dbc877ae64a9772b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018160

KNApSAcK ID

C00044985

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

131752451

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Osmanthuside B (HMDB0038749)

MOL for HMDB0038749 (Osmanthuside B)

3D MOL for HMDB0038749 (Osmanthuside B)

3D SDF for HMDB0038749 (Osmanthuside B)

3D-SDF for HMDB0038749 (Osmanthuside B)

PDB for HMDB0038749 (Osmanthuside B)

3D PDB for HMDB0038749 (Osmanthuside B)

SMILES for HMDB0038749 (Osmanthuside B)

INCHI for HMDB0038749 (Osmanthuside B)

Structure for HMDB0038749 (Osmanthuside B)

3D Structure for HMDB0038749 (Osmanthuside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra