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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:48:36 UTC

Update Date

2022-03-07 02:56:11 UTC

HMDB ID

HMDB0039379

Secondary Accession Numbers

HMDB39379

Metabolite Identification

Common Name

Chrysaloin

Description

Chrysaloin belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Chrysaloin has been detected, but not quantified in, herbs and spices. This could make chrysaloin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chrysaloin.

Structure

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


  Mrv0541 05061311042D          

 29 32  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    3.5724   -1.2375    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
    2.1434    2.0625    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
M  END

HMDB0039379
     RDKit          3D
Chrysaloin
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.8794   -4.2545   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -2.8269   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630   -2.4280   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -1.0634   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -0.7509   -0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.1097   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -0.5210   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -1.8818   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    0.4955   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    0.0481   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   -0.5334    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -1.3015    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -1.9882    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.8049    2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -0.5464   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -1.3128   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    0.8072   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.8026   -0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    0.8934   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196    2.2341   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.6744    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    2.4074    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.6051    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    4.1165    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    3.3697    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    3.8953    1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    2.1415    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    1.2606    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    1.6611    0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -4.4499   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -4.9433   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -4.4055   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -3.1693   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    0.0566   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -2.2521   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    0.9290   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -0.8975   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -2.1247   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -1.2836    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -2.6535    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -2.3419    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.3781    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -0.7009   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    0.9874   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    1.4540    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.5314   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    2.6280   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    1.9975    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    4.1725    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    5.0748    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    3.6798    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  8  2  1  0
 19 10  1  0
 27 21  1  0
 28  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
M  END


  Mrv0541 05061311042D          

 29 32  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    3.5724   -1.2375    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
    2.1434    2.0625    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039379

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c1-8-5-10-14(21-20(28)19(27)17(25)13(7-22)29-21)9-3-2-4-11(23)15(9)18(26)16(10)12(24)6-8/h2-6,13-14,17,19-25,27-28H,7H2,1H3

> <INCHI_KEY>
RZCVGOHQLRNJKQ-UHFFFAOYSA-N

> <FORMULA>
C21H22O8

> <MOLECULAR_WEIGHT>
402.3946

> <EXACT_MASS>
402.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.90055327324861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
1.6957608823333332

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.294803494613303

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.643686410439898

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978851434611956

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
102.01839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-dihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039379
     RDKit          3D
Chrysaloin
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.8794   -4.2545   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -2.8269   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630   -2.4280   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -1.0634   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -0.7509   -0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.1097   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -0.5210   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -1.8818   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    0.4955   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    0.0481   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   -0.5334    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -1.3015    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -1.9882    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.8049    2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -0.5464   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -1.3128   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    0.8072   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.8026   -0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    0.8934   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196    2.2341   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.6744    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    2.4074    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.6051    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    4.1165    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    3.3697    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    3.8953    1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    2.1415    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    1.2606    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    1.6611    0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -4.4499   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -4.9433   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -4.4055   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -3.1693   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    0.0566   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -2.2521   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    0.9290   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -0.8975   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -2.1247   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -1.2836    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -2.6535    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -2.3419    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.3781    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -0.7009   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    0.9874   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    1.4540    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.5314   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    2.6280   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    1.9975    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    4.1725    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    5.0748    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    3.6798    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  8  2  1  0
 19 10  1  0
 27 21  1  0
 28  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    9                                                       
CONECT    4    2   11                                                       
CONECT    5    8   10                                                       
CONECT    6    8   12                                                       
CONECT    7   13   22                                                       
CONECT    8    1    5    6                                                  
CONECT    9    3   14   15                                                  
CONECT   10    5   14   16                                                  
CONECT   11    4   15   23                                                  
CONECT   12    6   16   24                                                  
CONECT   13    7   17   29                                                  
CONECT   14    9   10   21                                                  
CONECT   15    9   11   18                                                  
CONECT   16   10   12   18                                                  
CONECT   17   13   19   25                                                  
CONECT   18   15   16   26                                                  
CONECT   19   17   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   14   20   29                                                  
CONECT   22    7                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   13   21                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0039379
HETATM    1  C1  UNL     1       1.879  -4.254  -0.644  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.271  -2.827  -0.518  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.563  -2.428  -0.520  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.866  -1.063  -0.394  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.184  -0.751  -0.406  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.843  -0.110  -0.267  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.524  -0.521  -0.274  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.275  -1.882  -0.397  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.495   0.496  -0.349  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.922   0.048  -0.487  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.508  -0.533   0.588  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.594  -1.302   0.260  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.164  -1.988   1.505  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.201  -2.805   2.080  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.664  -0.546  -0.481  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.199  -1.313  -1.526  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.209   0.807  -0.958  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.659   1.803  -0.120  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.767   0.893  -1.345  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.420   2.234  -1.464  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.767   1.674   0.462  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.270   2.407   1.060  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.043   3.605   1.652  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.312   4.117   1.689  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.347   3.370   1.092  1.00  0.00           C  
HETATM   26  O7  UNL     1       3.598   3.895   1.139  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.058   2.142   0.483  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.188   1.261   0.106  1.00  0.00           C  
HETATM   29  O8  UNL     1       4.365   1.661   0.107  1.00  0.00           O  
HETATM   30  H1  UNL     1       1.700  -4.450  -1.711  1.00  0.00           H  
HETATM   31  H2  UNL     1       2.590  -4.943  -0.174  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.903  -4.405  -0.098  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.367  -3.169  -0.620  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.714   0.057  -0.348  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.264  -2.252  -0.384  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.680   0.929  -1.439  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.763  -0.898  -1.190  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.251  -2.125  -0.401  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.622  -1.284   2.196  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.978  -2.654   1.118  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.683  -2.342   2.790  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.496  -0.378   0.235  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.348  -0.701  -2.282  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.782   0.987  -1.931  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.005   1.454   0.733  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.650   0.531  -2.443  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.634   2.628  -2.327  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.274   1.998   1.077  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.769   4.172   2.115  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.555   5.075   2.160  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.486   3.680   0.849  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    8
CONECT    3    4   33
CONECT    4    5    6    6
CONECT    5   34
CONECT    6    7   28
CONECT    7    8    8    9
CONECT    8   35
CONECT    9   10   21   36
CONECT   10   11   19   37
CONECT   11   12
CONECT   12   13   15   38
CONECT   13   14   39   40
CONECT   14   41
CONECT   15   16   17   42
CONECT   16   43
CONECT   17   18   19   44
CONECT   18   45
CONECT   19   20   46
CONECT   20   47
CONECT   21   22   22   27
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25   50
CONECT   25   26   27   27
CONECT   26   51
CONECT   27   28
CONECT   28   29   29
END

HMDB0039379
     RDKit          3D
Chrysaloin
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.8794   -4.2545   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -2.8269   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630   -2.4280   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -1.0634   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -0.7509   -0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.1097   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -0.5210   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -1.8818   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    0.4955   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    0.0481   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   -0.5334    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -1.3015    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -1.9882    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.8049    2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -0.5464   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -1.3128   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    0.8072   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.8026   -0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    0.8934   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196    2.2341   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.6744    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    2.4074    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.6051    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    4.1165    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    3.3697    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    3.8953    1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    2.1415    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    1.2606    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    1.6611    0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -4.4499   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -4.9433   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -4.4055   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -3.1693   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    0.0566   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -2.2521   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    0.9290   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -0.8975   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -2.1247   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -1.2836    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -2.6535    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -2.3419    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.3781    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -0.7009   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    0.9874   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    1.4540    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.5314   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    2.6280   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    1.9975    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    4.1725    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    5.0748    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    3.6798    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  8  2  1  0
 19 10  1  0
 27 21  1  0
 28  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-Deoxyaloin	HMDB

Chemical Formula

C₂₁H₂₂O₈

Average Molecular Weight

402.3946

Monoisotopic Molecular Weight

402.13146768

IUPAC Name

1,8-dihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one

Traditional Name

1,8-dihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

CAS Registry Number

18262-45-8

SMILES

CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O8/c1-8-5-10-14(21-20(28)19(27)17(25)13(7-22)29-21)9-3-2-4-11(23)15(9)18(26)16(10)12(24)6-8/h2-6,13-14,17,19-25,27-28H,7H2,1H3

InChI Key

RZCVGOHQLRNJKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Hexose monosaccharide
C-glycosyl compound
Glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039379)
Cytoplasm (HMDB: HMDB0039379)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039379)

Source

Exogenous

Exogenous (HMDB: HMDB0039379)

Food

Food (HMDB: HMDB0039379)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039379)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039379)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	224 - 225 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	16.77 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.09 g/L	ALOGPS
logP	0.02	ALOGPS
logP	1.7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	102.02 m³·mol⁻¹	ChemAxon
Polarizability	39.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.899	31661259
DarkChem	[M-H]-	189.671	31661259
DeepCCS	[M+H]+	190.407	30932474
DeepCCS	[M-H]-	188.011	30932474
DeepCCS	[M-2H]-	221.507	30932474
DeepCCS	[M+Na]+	196.427	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	192.6	32859911
AllCCS	[M+NH4]+	197.8	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	195.2	32859911
AllCCS	[M+Na-2H]-	195.2	32859911
AllCCS	[M+HCOO]-	195.4	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.	3.91 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2881 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.92 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	134.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1770.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	114.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	404.3 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	396.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	228.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	731.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	368.7 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	1342.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	326.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	173.3 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	166.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chrysaloin	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1OC(CO)C(O)C(O)C1O	4256.7	Standard polar	33892256
Chrysaloin	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1OC(CO)C(O)C(O)C1O	3225.6	Standard non polar	33892256
Chrysaloin	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1OC(CO)C(O)C(O)C1O	3696.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chrysaloin,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	3593.2	Semi standard non polar	33892256
Chrysaloin,1TMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	3639.8	Semi standard non polar	33892256
Chrysaloin,1TMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	3579.8	Semi standard non polar	33892256
Chrysaloin,1TMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	3536.6	Semi standard non polar	33892256
Chrysaloin,1TMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	3542.9	Semi standard non polar	33892256
Chrysaloin,1TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	3528.9	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	3469.0	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	3439.2	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	3453.6	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	3418.2	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	3429.3	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	3412.2	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3426.1	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	3443.7	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	3450.0	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	3430.7	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	3586.0	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	3514.4	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	3485.4	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	3496.6	Semi standard non polar	33892256
Chrysaloin,2TMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	3471.2	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	3384.5	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1	3442.9	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	3408.9	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	3418.6	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	3395.8	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	3400.0	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	3398.5	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3392.4	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #17	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	3387.9	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #18	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	3379.6	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #19	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3376.8	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	3393.1	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #20	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3396.9	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	3371.6	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1	3471.2	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	3378.0	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	3374.5	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1	3453.6	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3366.4	Semi standard non polar	33892256
Chrysaloin,3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1	3452.7	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	3337.2	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3357.1	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	3362.2	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	3360.6	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3359.5	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3355.4	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3342.1	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	3335.3	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1	3374.1	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3330.7	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1	3400.0	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1	3366.0	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3337.4	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	3365.6	Semi standard non polar	33892256
Chrysaloin,4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	3371.2	Semi standard non polar	33892256
Chrysaloin,5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3288.2	Semi standard non polar	33892256
Chrysaloin,5TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1	3329.4	Semi standard non polar	33892256
Chrysaloin,5TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1	3338.5	Semi standard non polar	33892256
Chrysaloin,5TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3336.9	Semi standard non polar	33892256
Chrysaloin,5TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3331.1	Semi standard non polar	33892256
Chrysaloin,5TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3317.4	Semi standard non polar	33892256
Chrysaloin,6TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1	3299.5	Semi standard non polar	33892256
Chrysaloin,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	3803.4	Semi standard non polar	33892256
Chrysaloin,1TBDMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	3858.8	Semi standard non polar	33892256
Chrysaloin,1TBDMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1	3778.5	Semi standard non polar	33892256
Chrysaloin,1TBDMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	3781.6	Semi standard non polar	33892256
Chrysaloin,1TBDMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	3778.9	Semi standard non polar	33892256
Chrysaloin,1TBDMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	3774.8	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1	3909.7	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	3913.9	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	3917.9	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	3896.9	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	3914.5	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	3913.4	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1	3918.5	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	3915.8	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	3923.0	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	3914.0	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C1	4047.2	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1	3959.9	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	3967.1	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	3965.3	Semi standard non polar	33892256
Chrysaloin,2TBDMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	3961.1	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	4022.1	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	4133.4	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	4076.4	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	4091.5	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	4068.4	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	4077.0	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	4083.1	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1	4087.2	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #17	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	4060.4	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #18	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	4052.2	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #19	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1	4043.9	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	4044.2	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #20	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1	4035.1	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	4013.6	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1	4118.3	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	4018.9	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	4021.8	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	4134.1	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1	4028.8	Semi standard non polar	33892256
Chrysaloin,3TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	4133.0	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	4149.0	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1	4211.1	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	4212.8	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	4198.3	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1	4211.0	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1	4184.5	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1	4157.1	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	4129.7	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1	4195.6	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1	4146.3	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	4231.7	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	4188.7	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1	4111.7	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1	4205.3	Semi standard non polar	33892256
Chrysaloin,4TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1	4202.1	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 - Chrysaloin GC-MS (Non-derivatized) - 70eV, Positive	splash10-022c-5349000000-5c5831373bf9fd14fc99	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (4 TMS) - 70eV, Positive	splash10-056r-0147259000-827b9e1746feaa67e57f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_3_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_3_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_4_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_4_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_4_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_5_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_5_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_5_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TMS_6_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TBDMS_2_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TBDMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TBDMS_3_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TBDMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TBDMS_3_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysaloin GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysaloin 10V, Positive-QTOF	splash10-0udr-0126900000-97b5c39b344717cdcb3f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysaloin 20V, Positive-QTOF	splash10-0udr-3489200000-49fbea011e4ee2491f67	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysaloin 40V, Positive-QTOF	splash10-014i-3192000000-bee69e58fd616ddaf791	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysaloin 10V, Negative-QTOF	splash10-0udi-2133900000-be41ab69c7ec1420eaec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysaloin 20V, Negative-QTOF	splash10-0ul0-9437300000-c162b9a59863a7383b81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysaloin 40V, Negative-QTOF	splash10-052u-9080000000-501a68cb1fc11a4f2f25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysaloin 10V, Positive-QTOF	splash10-0udr-0065900000-79407304cfd820e86e9f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysaloin 20V, Positive-QTOF	splash10-0v4u-0192100000-6ade3ae2aedc1f3f29c6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysaloin 40V, Positive-QTOF	splash10-0udr-2091000000-2a84e07e81ae07eafd3b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysaloin 10V, Negative-QTOF	splash10-0udi-0080900000-e0d99f142ca3d5ef6769	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysaloin 20V, Negative-QTOF	splash10-0ue9-0094300000-99f73921ef0162fc6604	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysaloin 40V, Negative-QTOF	splash10-0673-6090000000-bcb128c4a7c41745d44b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018944

KNApSAcK ID

C00054567

Chemspider ID

35014786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15582573

PDB ID

Not Available

ChEBI ID

175985

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1876721

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 Chrysaloin (HMDB0039379)

MOL for HMDB0039379 (Chrysaloin)

3D MOL for HMDB0039379 (Chrysaloin)

3D SDF for HMDB0039379 (Chrysaloin)

3D-SDF for HMDB0039379 (Chrysaloin)

PDB for HMDB0039379 (Chrysaloin)

3D PDB for HMDB0039379 (Chrysaloin)

SMILES for HMDB0039379 (Chrysaloin)

INCHI for HMDB0039379 (Chrysaloin)

Structure for HMDB0039379 (Chrysaloin)

3D Structure for HMDB0039379 (Chrysaloin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra