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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:34:39 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037340

Secondary Accession Numbers

HMDB37340

Metabolite Identification

Common Name

Cosmosiin

Description

Cosmosiin, also known as apigenin 7-O-glucoside or apigetrin, is a member of the class of compounds known as flavonoid-7-O-glycosides. Flavonoid-7-O-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Cosmosiin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cosmosiin can be found in a number of food items, such as common thyme, white lupine, common oregano, and orange mint. Cosmosiin can also be found in dandelion coffee and in Teucrium gnaphalodes (Wikipedia ). Cosmosiin can also be found plants such as wild celery and anise. Cosmosiin has been shown to exhibit anti-platelet function (PMID: 21834233 ).

Structure

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

  Mrv1652309272007282D          

 31 34  0  0  0  0            999 V2000
10015.114910012.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.685110016.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.690310012.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.263410014.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.834610012.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.120110011.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.834610015.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.403610014.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.403610013.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.833910014.8746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10010.119410014.4621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10010.119410013.6369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10010.833910013.2245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.548310013.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.548310014.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10015.116110014.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.401610014.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.401610013.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.116110013.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.830510013.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.830510014.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.690610014.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.976010014.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.976010013.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.690510013.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.971710015.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.257210016.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.542710015.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.542610014.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.257110014.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.971710014.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26  2  1  0  0  0  0
 25  3  1  0  0  0  0
 23  4  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10  7  1  1  0  0  0
 11  8  1  6  0  0  0
 12  9  1  1  0  0  0
 13  5  1  6  0  0  0
 15  4  1  6  0  0  0
  1 19  2  0  0  0  0
 17 22  2  0  0  0  0
 25 18  2  0  0  0  0
 21 29  1  0  0  0  0
M  END

HMDB0037340
     RDKit          3D
Cosmosiin
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.5270   -3.3983   -2.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -2.3872   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -1.9394   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -0.8269   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -0.3848   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568   -1.0006   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989   -0.5010    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8507    0.6150    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922    1.1172    1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6997    1.2463    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    0.7402    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -0.1849    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.5674   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    0.1530    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.2064   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.5333    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.3468    0.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6185    0.2075    1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.1213    1.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4896   -0.0057    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734   -0.1000    2.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402    1.2980    0.5791 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1425    0.9234   -0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.3073    0.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8310    2.6571    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    1.5717   -0.6537 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2547    1.2146   -1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -1.3169   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -2.0543   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -3.1787   -2.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -1.6761   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -2.5012   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559   -1.8684   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6948   -0.9862   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547    1.8136    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7119    2.1357    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    1.2545    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    1.0221    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -0.5311   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -0.7983    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    0.8906    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -0.8910    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -1.0446    2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225    1.7792    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    1.3129   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    3.1835   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    2.4233    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    2.2746   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    0.2857   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -1.6282   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -3.4508   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 26 17  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 17 39  1  6
 19 40  1  6
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  1
 23 45  1  0
 24 46  1  6
 25 47  1  0
 26 48  1  6
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

  Mrv1652309272007282D          

 31 34  0  0  0  0            999 V2000
10015.114910012.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.685110016.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.690310012.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.263410014.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.834610012.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.120110011.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.834610015.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.403610014.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.403610013.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.833910014.8746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10010.119410014.4621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10010.119410013.6369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10010.833910013.2245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.548310013.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.548310014.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10015.116110014.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.401610014.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.401610013.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.116110013.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.830510013.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.830510014.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.690610014.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.976010014.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.976010013.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.690510013.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.971710015.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.257210016.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.542710015.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.542610014.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.257110014.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.971710014.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26  2  1  0  0  0  0
 25  3  1  0  0  0  0
 23  4  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10  7  1  1  0  0  0
 11  8  1  6  0  0  0
 12  9  1  1  0  0  0
 13  5  1  6  0  0  0
 15  4  1  6  0  0  0
  1 19  2  0  0  0  0
 17 22  2  0  0  0  0
 25 18  2  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037340

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
KMOUJOKENFFTPU-QNDFHXLGSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.381

> <EXACT_MASS>
432.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.1006990104198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.4386210403333334

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.74134076567965

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.29763989132591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
105.0583

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apigenin 7-o-β-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037340
     RDKit          3D
Cosmosiin
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.5270   -3.3983   -2.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -2.3872   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -1.9394   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -0.8269   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -0.3848   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568   -1.0006   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989   -0.5010    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8507    0.6150    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922    1.1172    1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6997    1.2463    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    0.7402    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -0.1849    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.5674   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    0.1530    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.2064   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.5333    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.3468    0.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6185    0.2075    1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.1213    1.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4896   -0.0057    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734   -0.1000    2.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402    1.2980    0.5791 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1425    0.9234   -0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.3073    0.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8310    2.6571    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    1.5717   -0.6537 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2547    1.2146   -1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -1.3169   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -2.0543   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -3.1787   -2.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -1.6761   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -2.5012   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559   -1.8684   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6948   -0.9862   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547    1.8136    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7119    2.1357    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    1.2545    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    1.0221    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -0.5311   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -0.7983    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    0.8906    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -0.8910    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -1.0446    2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225    1.7792    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    1.3129   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    3.1835   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    2.4233    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    2.2746   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    0.2857   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -1.6282   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -3.4508   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 26 17  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 17 39  1  6
 19 40  1  6
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  1
 23 45  1  0
 24 46  1  6
 25 47  1  0
 26 48  1  6
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8694.8818689.795   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8701.5468696.742   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8692.2228689.795   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8689.5588694.432   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8686.8918689.814   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8685.5578689.042   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8686.8918695.972   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8684.2208694.432   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8684.2208691.354   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8686.8908694.433   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8685.5568693.663   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8685.5568692.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8686.8908691.352   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8688.2248692.122   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8688.2248693.663   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8694.8838694.426   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8693.5508693.656   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8693.5508692.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8694.8838691.346   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8696.2178692.116   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8696.2178693.656   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8692.2228694.426   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8690.8888693.656   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8690.8888692.116   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8692.2228691.346   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8700.2148695.972   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8698.8808696.742   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8697.5468695.972   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8697.5468694.432   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8698.8808693.662   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8700.2148694.432   0.000  0.00  0.00           C+0
CONECT    1   19                                                            
CONECT    2   26                                                            
CONECT    3   25                                                            
CONECT    4   23   15                                                       
CONECT    5    6   13                                                       
CONECT    6    5                                                            
CONECT    7   10                                                            
CONECT    8   11                                                            
CONECT    9   12                                                            
CONECT   10   11   15    7                                                  
CONECT   11   10   12    8                                                  
CONECT   12   11   13    9                                                  
CONECT   13   12   14    5                                                  
CONECT   14   13   15                                                       
CONECT   15   10   14    4                                                  
CONECT   16   17   21                                                       
CONECT   17   18   16   22                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20    1                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   29                                                  
CONECT   22   23   17                                                       
CONECT   23   22   24    4                                                  
CONECT   24   23   25                                                       
CONECT   25   24    3   18                                                  
CONECT   26   27   31    2                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   21                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0037340
HETATM    1  O1  UNL     1      -2.527  -3.398  -2.308  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.690  -2.387  -1.580  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.940  -1.939  -1.196  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.076  -0.827  -0.396  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.413  -0.385  -0.012  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.557  -1.001  -0.391  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.799  -0.501   0.030  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.851   0.615   0.827  1.00  0.00           C  
HETATM    9  O2  UNL     1      -9.092   1.117   1.249  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.700   1.246   1.217  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.496   0.740   0.793  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.003  -0.185   0.005  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.771  -0.567  -0.332  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.695   0.153   0.125  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.617  -0.206  -0.199  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.671   0.533   0.272  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.035   0.347   0.068  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.618   0.207   1.326  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.997   0.121   1.270  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.490  -0.006   2.706  1.00  0.00           C  
HETATM   21  O6  UNL     1       6.873  -0.100   2.767  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.640   1.298   0.579  1.00  0.00           C  
HETATM   23  O7  UNL     1       6.143   0.923  -0.686  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.524   2.307   0.283  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.831   2.657   1.423  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.563   1.572  -0.654  1.00  0.00           C  
HETATM   27  O9  UNL     1       4.255   1.215  -1.810  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.752  -1.317  -0.997  1.00  0.00           C  
HETATM   29  C20 UNL     1      -0.307  -2.054  -1.467  1.00  0.00           C  
HETATM   30  O10 UNL     1      -0.164  -3.179  -2.275  1.00  0.00           O  
HETATM   31  C21 UNL     1      -1.594  -1.676  -1.131  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.780  -2.501  -1.552  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.556  -1.868  -1.009  1.00  0.00           H  
HETATM   34  H3  UNL     1      -8.695  -0.986  -0.269  1.00  0.00           H  
HETATM   35  H4  UNL     1      -9.555   1.814   0.656  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.712   2.136   1.850  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.594   1.254   1.113  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.838   1.022   0.751  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.222  -0.531  -0.566  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.356  -0.798   0.745  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.105   0.891   3.266  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.982  -0.891   3.139  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.139  -1.045   2.960  1.00  0.00           H  
HETATM   44  H13 UNL     1       6.423   1.779   1.191  1.00  0.00           H  
HETATM   45  H14 UNL     1       7.014   1.313  -0.867  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.938   3.184  -0.258  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.871   2.423   1.361  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.775   2.275  -0.929  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.044   0.286  -2.089  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.748  -1.628  -1.271  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.780  -3.451  -2.518  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4    4   32
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   10
CONECT    9   35
CONECT   10   11   11   36
CONECT   11   37
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   38
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   39
CONECT   18   19
CONECT   19   20   22   40
CONECT   20   21   41   42
CONECT   21   43
CONECT   22   23   24   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   48
CONECT   27   49
CONECT   28   29   50
CONECT   29   30   31   31
CONECT   30   51
END

HMDB0037340
     RDKit          3D
Cosmosiin
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.5270   -3.3983   -2.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -2.3872   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -1.9394   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -0.8269   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -0.3848   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568   -1.0006   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989   -0.5010    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8507    0.6150    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922    1.1172    1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6997    1.2463    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    0.7402    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -0.1849    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.5674   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    0.1530    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.2064   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.5333    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.3468    0.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6185    0.2075    1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.1213    1.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4896   -0.0057    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734   -0.1000    2.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402    1.2980    0.5791 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1425    0.9234   -0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.3073    0.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8310    2.6571    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    1.5717   -0.6537 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2547    1.2146   -1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -1.3169   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -2.0543   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -3.1787   -2.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -1.6761   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -2.5012   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559   -1.8684   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6948   -0.9862   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547    1.8136    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7119    2.1357    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    1.2545    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    1.0221    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -0.5311   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -0.7983    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    0.8906    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -0.8910    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -1.0446    2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225    1.7792    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    1.3129   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    3.1835   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    2.4233    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    2.2746   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    0.2857   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -1.6282   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -3.4508   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 26 17  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 17 39  1  6
 19 40  1  6
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  1
 23 45  1  0
 24 46  1  6
 25 47  1  0
 26 48  1  6
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	ChEBI
7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	ChEBI
7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone	ChEBI
Apigenin 7-O-glucoside	ChEBI
Apigetrin	ChEBI
Cosmetin	ChEBI
Cosmosioside	ChEBI
5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl b-D-glucopyranoside	Generator
5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl β-D-glucopyranoside	Generator
7-(b-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	Generator
7-(Β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	Generator
7-O-b-D-Glucosyl-5,7,4'-trihydroxyflavone	Generator
7-O-Β-D-glucosyl-5,7,4'-trihydroxyflavone	Generator
4',5,7-Trihydroxyflavone 7-beta-D-glucoside	HMDB
4',5,7-Trihydroxyflavone 7-β-D-glucoside	HMDB
7-O-beta-D-Glucopyranosylapigenin	HMDB
7-O-beta-D-Glucosylapigenin	HMDB
7-O-Β-D-glucopyranosylapigenin	HMDB
7-O-Β-D-glucosylapigenin	HMDB
Apigenin 7-beta-D-glucoside	HMDB
Apigenin 7-beta-glucopyranoside	HMDB
Apigenin 7-glucoside	HMDB
Apigenin 7-O-beta-D-glucopyranoside	HMDB
Apigenin 7-O-beta-D-glucoside	HMDB
Apigenin 7-O-beta-glucopyranoside	HMDB
Apigenin 7-O-beta-glucoside	HMDB
Apigenin 7-O-β-D-glucopyranoside	HMDB
Apigenin 7-O-β-D-glucoside	HMDB
Apigenin 7-O-β-glucopyranoside	HMDB
Apigenin 7-O-β-glucoside	HMDB
Apigenin 7-β-D-glucoside	HMDB
Apigenin 7-β-glucopyranoside	HMDB
Apigenin-7-glucoside	HMDB
Cosmociin	HMDB
Cosmoside	HMDB
Cosmosiine	HMDB
Apigenin-7-D-glucoside	HMDB
Apigenin-7-O-beta-D-glucopyranoside	HMDB
Apigenin 7-O-b-D-glucoside	HMDB
Cosmosiin	ChEBI
4’,5,7-Trihydroxyflavone 7-β-D-glucoside	PhytoBank
Apigenin-7-O-4C1-beta-D-glucoside	PhytoBank
Apigenin-7-O-4C1-β-D-glucoside	PhytoBank

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.381

Monoisotopic Molecular Weight

432.105646844

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

apigenin 7-o-β-glucoside

CAS Registry Number

578-74-5

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1

InChI Key

KMOUJOKENFFTPU-QNDFHXLGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Coumaric acid ester
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
Benzopyran
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Pyran
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0037340)
Extracellular (HMDB: HMDB0037340)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037340)

Source

Exogenous

Exogenous (HMDB: HMDB0037340)

Food

Food (HMDB: HMDB0037340)

Vegetable

Shoot vegetable

Globe artichoke (FooDB: FOOD00071)

Fruit vegetable

Olive (FooDB: FOOD00121)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Not Available

Nutrient (HMDB: HMDB0037340)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	788.93 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1417 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.040 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.97 g/L	ALOGPS
logP	0.68	ALOGPS
logP	0.44	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.06 m³·mol⁻¹	ChemAxon
Polarizability	42.1 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
DeepCCS	[M+H]+	195.374	30932474
DeepCCS	[M-H]-	192.978	30932474
DeepCCS	[M-2H]-	226.353	30932474
DeepCCS	[M+Na]+	201.286	30932474
AllCCS	[M+H]+	200.4	32859911
AllCCS	[M+H-H2O]+	197.9	32859911
AllCCS	[M+NH4]+	202.7	32859911
AllCCS	[M+Na]+	203.4	32859911
AllCCS	[M-H]-	197.1	32859911
AllCCS	[M+Na-2H]-	197.4	32859911
AllCCS	[M+HCOO]-	197.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cosmosiin	OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	5182.9	Standard polar	33892256
Cosmosiin	OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4142.7	Standard non polar	33892256
Cosmosiin	OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4374.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cosmosiin,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4185.9	Semi standard non polar	33892256
Cosmosiin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4218.4	Semi standard non polar	33892256
Cosmosiin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4273.5	Semi standard non polar	33892256
Cosmosiin,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4226.1	Semi standard non polar	33892256
Cosmosiin,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](CO)[C@H]1O	4193.4	Semi standard non polar	33892256
Cosmosiin,1TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O	4197.6	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4053.3	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4070.9	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4080.9	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4098.5	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@@H]1CO	4072.0	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](CO)[C@H]1O	4097.5	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4066.1	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4085.4	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4080.9	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4052.1	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4073.8	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4052.7	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4061.5	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4079.8	Semi standard non polar	33892256
Cosmosiin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4142.3	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4011.5	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3982.4	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	3947.3	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	3955.6	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4027.9	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	3982.0	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4032.7	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4030.1	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3952.4	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3961.8	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3990.4	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3968.9	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C	3983.7	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3945.1	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3978.6	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3972.1	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3954.2	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3984.5	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3980.8	Semi standard non polar	33892256
Cosmosiin,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4010.1	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3963.8	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3993.5	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	3923.0	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3978.0	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3981.0	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3989.7	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3926.0	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3954.3	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3973.9	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3913.2	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3921.9	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3920.3	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3925.9	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3936.2	Semi standard non polar	33892256
Cosmosiin,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3932.0	Semi standard non polar	33892256
Cosmosiin,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3954.3	Semi standard non polar	33892256
Cosmosiin,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3958.9	Semi standard non polar	33892256
Cosmosiin,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3969.5	Semi standard non polar	33892256
Cosmosiin,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3936.3	Semi standard non polar	33892256
Cosmosiin,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3956.4	Semi standard non polar	33892256
Cosmosiin,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3974.6	Semi standard non polar	33892256
Cosmosiin,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3983.5	Semi standard non polar	33892256
Cosmosiin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4481.7	Semi standard non polar	33892256
Cosmosiin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4462.9	Semi standard non polar	33892256
Cosmosiin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4515.4	Semi standard non polar	33892256
Cosmosiin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4488.7	Semi standard non polar	33892256
Cosmosiin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](CO)[C@H]1O	4459.5	Semi standard non polar	33892256
Cosmosiin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O	4467.2	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4579.4	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4589.0	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4595.0	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4598.3	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@@H]1CO	4556.2	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](CO)[C@H]1O	4590.7	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4547.5	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4612.6	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4586.8	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4553.4	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4582.6	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4567.4	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4563.9	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4572.7	Semi standard non polar	33892256
Cosmosiin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4651.3	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4797.3	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4662.4	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4685.7	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4695.7	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4804.2	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4711.8	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4818.6	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4801.2	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4706.0	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4722.5	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4735.2	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4687.0	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	4675.3	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4674.4	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4702.3	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4717.8	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4715.9	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4732.8	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4660.7	Semi standard non polar	33892256
Cosmosiin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4681.8	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4921.7	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4792.6	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4813.7	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4917.9	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4928.6	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4935.8	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4843.4	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4911.7	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4924.8	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4815.6	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4839.6	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4822.8	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4844.0	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4868.5	Semi standard non polar	33892256
Cosmosiin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4848.0	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 - Cosmosiin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cosmosiin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin ESI-TOF 20V, Negative-QTOF	splash10-014r-0101900000-f6718e10f3de7520652f	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin ESI-TOF 30V, Negative-QTOF	splash10-014r-0101900000-f6718e10f3de7520652f	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin ESI-TOF 10V, Negative-QTOF	splash10-014r-0101900000-f6718e10f3de7520652f	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin ESI-TOF 40V, Negative-QTOF	splash10-014r-0101900000-f6718e10f3de7520652f	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin ESI-TOF 50V, Negative-QTOF	splash10-014i-0090000000-eedd23913ab9497a0eac	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin ESI-TOF , Negative-QTOF	splash10-001i-0000900000-e2260ea719dbee112e94	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin LC-ESI-QTOF 30V, positive-QTOF	splash10-00di-0090000000-931de09c88fa2bf10835	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin LC-ESI-QTOF 32V, positive-QTOF	splash10-00di-0190100000-328716d021915ac0b1ca	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin LC-ESI-QTOF 32V, positive-QTOF	splash10-00di-0090000000-ef5fba33036a2fc3eefe	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin LC-ESI-ITTOF , positive-QTOF	splash10-00di-0090000000-42a8500af8e4003c64d8	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin NA , positive-QTOF	splash10-00di-0090000000-bc14fdabab276d59d19e	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin QqQ 18V, positive-QTOF	splash10-00di-0090000000-17b09902cbc2dacc4f53	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin NA , positive-QTOF	splash10-00di-0290000000-de36e4361d200d1581cd	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin LC-ESI-QTOF 10V, positive-QTOF	splash10-00di-0090100000-1ddbdf7336facbeee0e6	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin LC-ESI-QTOF 30V, positive-QTOF	splash10-00di-0090000000-d5568c51391bbc9cf958	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin LC-ESI-QTOF 50V, positive-QTOF	splash10-00di-0690000000-66369226057bbb9d461e	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin LC-ESI-QTOF 6V, positive-QTOF	splash10-00di-0090100000-248119996a69ff1ac28b	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin LC-ESI-QTOF 10V, positive-QTOF	splash10-00di-0090200000-82152bf26be497666fbb	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cosmosiin LC-ESI-QTOF 20V, positive-QTOF	splash10-00di-0090000000-97145fc5c68f12c58362	2020-07-21	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin 10V, Positive-QTOF	splash10-00e9-0190800000-d6fb1bf837b7e2f19b9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin 20V, Positive-QTOF	splash10-00di-0090000000-be62ac4071bbf231aebb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin 40V, Positive-QTOF	splash10-00dl-2290000000-45b3c356a68218e5c2db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin 10V, Negative-QTOF	splash10-00lr-1151900000-829923d6de81818f47a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin 20V, Negative-QTOF	splash10-014i-1090200000-a27b90fa5b842325e59d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cosmosiin 40V, Negative-QTOF	splash10-014i-3290000000-4e0d09fb8af7034a03eb	2016-08-03	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

APIGENIN-7-O-BETA-D-GLUCOSIDE

BiGG ID

Not Available

Wikipedia Link

Apigetrin

METLIN ID

Not Available

PubChem Compound

5280704

PDB ID

Not Available

ChEBI ID

16778

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1588411

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Chaves DS, Frattani FS, Assafim M, de Almeida AP, de Zingali RB, Costa SS: Phenolic chemical composition of Petroselinum crispum extract and its effect on haemostasis. Nat Prod Commun. 2011 Jul;6(7):961-4. [PubMed:21834233 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cosmosiin (HMDB0037340)

MOL for HMDB0037340 (Cosmosiin)

3D MOL for HMDB0037340 (Cosmosiin)

3D SDF for HMDB0037340 (Cosmosiin)

3D-SDF for HMDB0037340 (Cosmosiin)

PDB for HMDB0037340 (Cosmosiin)

3D PDB for HMDB0037340 (Cosmosiin)

SMILES for HMDB0037340 (Cosmosiin)

INCHI for HMDB0037340 (Cosmosiin)

Structure for HMDB0037340 (Cosmosiin)

3D Structure for HMDB0037340 (Cosmosiin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra