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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:37:17 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037377

Secondary Accession Numbers

HMDB37377

Metabolite Identification

Common Name

Carthamone

Description

Carthamone belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Thus, carthamone is considered to be a flavonoid. Carthamone has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and safflowers (Carthamus tinctorius). This could make carthamone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Carthamone.

Structure

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


  Mrv0541 05061309452D          

 32 34  0  0  0  0            999 V2000
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 25 12  2  0  0  0  0
 26 13  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0037377
     RDKit          3D
Carthamone
 52 54  0  0  0  0  0  0  0  0999 V2000
    2.0891   -2.8370    1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -2.7155    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.8787    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -3.8304    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -4.8843    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -2.6431   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025   -2.6328   -0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -1.5067   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -0.3913   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    0.4623   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.1572   -0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.7519   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798    0.0599   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820   -1.1041   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    2.0238   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    2.7083   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    1.6563    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    2.7275    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    1.2921    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.5581    1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -1.5237   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.3920   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.5248   -1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    0.0318   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -0.4038    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    0.3143    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    1.5172    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    2.1861    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005    1.5931    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202    2.2168    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286    0.3664    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -0.2374    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -4.7215    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -5.8486    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    1.2146   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    0.9521   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6773    0.6790   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -0.1383    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -1.8919   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    2.6568   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979    2.2491    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.8008    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    2.7292    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    2.2126    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    0.5285    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.0691   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -1.3258    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    2.0630   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    3.1410   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    3.1031    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165   -0.1105    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -1.2148    1.8960 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 21  2  1  0
 32 26  1  0
 19 10  1  0
  3 33  1  0
  5 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
M  END


  Mrv0541 05061309452D          

 32 34  0  0  0  0            999 V2000
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 25 12  2  0  0  0  0
 26 13  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037377

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(C(=O)\C=C\C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2/b6-3+

> <INCHI_KEY>
SBAFZBVZGFUKPK-ZZXKWVIFSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.23653364438601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.3416010476666666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.657709448741956

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3368141423038065

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923624911343

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999995

> <JCHEM_REFRACTIVITY>
109.39939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carthamone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037377
     RDKit          3D
Carthamone
 52 54  0  0  0  0  0  0  0  0999 V2000
    2.0891   -2.8370    1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -2.7155    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.8787    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -3.8304    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -4.8843    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -2.6431   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025   -2.6328   -0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -1.5067   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -0.3913   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    0.4623   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.1572   -0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.7519   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798    0.0599   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820   -1.1041   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    2.0238   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    2.7083   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    1.6563    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    2.7275    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    1.2921    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.5581    1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -1.5237   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.3920   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.5248   -1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    0.0318   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -0.4038    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    0.3143    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    1.5172    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    2.1861    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005    1.5931    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202    2.2168    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286    0.3664    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -0.2374    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -4.7215    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -5.8486    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    1.2146   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    0.9521   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6773    0.6790   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -0.1383    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -1.8919   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    2.6568   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979    2.2491    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.8008    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    2.7292    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    2.2126    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    0.5285    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.0691   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -1.3258    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    2.0630   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    3.1410   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    3.1031    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165   -0.1105    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -1.2148    1.8960 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 21  2  1  0
 32 26  1  0
 19 10  1  0
  3 33  1  0
  5 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  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  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4    9                                                       
CONECT    2    5    9                                                       
CONECT    3    6    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   10                                                       
CONECT    6    3   11                                                       
CONECT    7   12   13                                                       
CONECT    8   14   22                                                       
CONECT    9    1    2    3                                                  
CONECT   10    4    5   23                                                  
CONECT   11    6   15   24                                                  
CONECT   12    7   15   25                                                  
CONECT   13    7   16   26                                                  
CONECT   14    8   17   31                                                  
CONECT   15   11   12   20                                                  
CONECT   16   13   20   27                                                  
CONECT   17   14   18   28                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   21   30                                                  
CONECT   20   15   16   32                                                  
CONECT   21   19   31   32                                                  
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   14   21                                                       
CONECT   32   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0037377
HETATM    1  O1  UNL     1       2.089  -2.837   1.154  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.934  -2.715   0.684  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.044  -3.879   0.931  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.178  -3.830   0.470  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.044  -4.884   0.672  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.603  -2.643  -0.257  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.803  -2.633  -0.693  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.759  -1.507  -0.506  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.184  -0.391  -1.195  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.232   0.462  -0.895  1.00  0.00           C  
HETATM   11  O5  UNL     1      -3.456  -0.157  -0.870  1.00  0.00           O  
HETATM   12  C7  UNL     1      -4.503   0.752  -1.133  1.00  0.00           C  
HETATM   13  C8  UNL     1      -5.780   0.060  -0.705  1.00  0.00           C  
HETATM   14  O6  UNL     1      -5.882  -1.104  -1.470  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.253   2.024  -0.353  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.407   2.708  -0.046  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.433   1.656   0.865  1.00  0.00           C  
HETATM   18  O8  UNL     1      -3.317   2.727   1.724  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.034   1.292   0.362  1.00  0.00           C  
HETATM   20  O9  UNL     1      -1.435   0.558   1.379  1.00  0.00           O  
HETATM   21  C12 UNL     1       0.538  -1.524  -0.035  1.00  0.00           C  
HETATM   22  C13 UNL     1       1.372  -0.392  -0.326  1.00  0.00           C  
HETATM   23  O10 UNL     1       0.730   0.525  -1.069  1.00  0.00           O  
HETATM   24  C14 UNL     1       2.674   0.032  -0.052  1.00  0.00           C  
HETATM   25  C15 UNL     1       3.709  -0.404   0.599  1.00  0.00           C  
HETATM   26  C16 UNL     1       4.950   0.314   0.682  1.00  0.00           C  
HETATM   27  C17 UNL     1       5.173   1.517   0.095  1.00  0.00           C  
HETATM   28  C18 UNL     1       6.398   2.186   0.199  1.00  0.00           C  
HETATM   29  C19 UNL     1       7.401   1.593   0.925  1.00  0.00           C  
HETATM   30  O11 UNL     1       8.620   2.217   1.052  1.00  0.00           O  
HETATM   31  C20 UNL     1       7.229   0.366   1.545  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.997  -0.237   1.402  1.00  0.00           C  
HETATM   33  H1  UNL     1       0.431  -4.721   1.478  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.723  -5.849   0.646  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.282   1.215  -1.738  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.521   0.952  -2.227  1.00  0.00           H  
HETATM   37  H5  UNL     1      -6.677   0.679  -0.904  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.717  -0.138   0.371  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.515  -1.892  -1.013  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.584   2.657  -0.992  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.898   2.249   0.677  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.840   0.801   1.418  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.037   2.729   2.420  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.470   2.213   0.114  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.965   0.528   2.208  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.894   1.069  -0.548  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.640  -1.326   1.100  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.450   2.063  -0.494  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.598   3.141  -0.258  1.00  0.00           H  
HETATM   50  H18 UNL     1       8.782   3.103   0.619  1.00  0.00           H  
HETATM   51  H19 UNL     1       8.017  -0.111   2.121  1.00  0.00           H  
HETATM   52  H20 UNL     1       5.859  -1.215   1.896  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4    4   33
CONECT    4    5    6
CONECT    5   34
CONECT    6    7    7    8
CONECT    8    9   21   21
CONECT    9   10
CONECT   10   11   19   35
CONECT   11   12
CONECT   12   13   15   36
CONECT   13   14   37   38
CONECT   14   39
CONECT   15   16   17   40
CONECT   16   41
CONECT   17   18   19   42
CONECT   18   43
CONECT   19   20   44
CONECT   20   45
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25   46
CONECT   25   26   47
CONECT   26   27   27   32
CONECT   27   28   48
CONECT   28   29   29   49
CONECT   29   30   31
CONECT   30   50
CONECT   31   32   32   51
CONECT   32   52
END

HMDB0037377
     RDKit          3D
Carthamone
 52 54  0  0  0  0  0  0  0  0999 V2000
    2.0891   -2.8370    1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -2.7155    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.8787    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -3.8304    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -4.8843    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -2.6431   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025   -2.6328   -0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -1.5067   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -0.3913   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    0.4623   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.1572   -0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.7519   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798    0.0599   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820   -1.1041   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    2.0238   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    2.7083   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    1.6563    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    2.7275    1.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    1.2921    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.5581    1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -1.5237   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.3920   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.5248   -1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    0.0318   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -0.4038    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    0.3143    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    1.5172    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    2.1861    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005    1.5931    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202    2.2168    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286    0.3664    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -0.2374    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -4.7215    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -5.8486    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    1.2146   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    0.9521   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6773    0.6790   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -0.1383    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -1.8919   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    2.6568   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979    2.2491    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.8008    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    2.7292    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    2.2126    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    0.5285    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.0691   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -1.3258    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    2.0630   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    3.1410   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    3.1031    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165   -0.1105    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -1.2148    1.8960 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 21  2  1  0
 32 26  1  0
 19 10  1  0
  3 33  1  0
  5 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.3769

Monoisotopic Molecular Weight

448.100561482

IUPAC Name

5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexa-2,5-diene-1,4-dione

Traditional Name

carthamone

CAS Registry Number

86579-00-2

SMILES

OCC1OC(OC2=C(C(=O)\C=C\C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2/b6-3+

InChI Key

SBAFZBVZGFUKPK-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
P-benzoquinone
Quinone
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Vinylogous ester
Vinylogous acid
Alpha,beta-unsaturated ketone
Acryloyl-group
Enone
Cyclic ketone
Secondary alcohol
Ketone
Organoheterocyclic compound
Polyol
Enol
Oxacycle
Acetal
Alcohol
Carbonyl group
Primary alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120410 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037377)
Cytoplasm (HMDB: HMDB0037377)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037377)

Source

Exogenous

Food

Food (HMDB: HMDB0037377)

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0037377)

Not Available

Nutrient (HMDB: HMDB0037377)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.96 g/L	ALOGPS
logP	0.41	ALOGPS
logP	-0.34	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.4 m³·mol⁻¹	ChemAxon
Polarizability	42.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.082	30932474
DeepCCS	[M-H]-	199.686	30932474
DeepCCS	[M-2H]-	232.621	30932474
DeepCCS	[M+Na]+	207.994	30932474
AllCCS	[M+H]+	204.0	32859911
AllCCS	[M+H-H2O]+	201.6	32859911
AllCCS	[M+NH4]+	206.2	32859911
AllCCS	[M+Na]+	206.8	32859911
AllCCS	[M-H]-	199.1	32859911
AllCCS	[M+Na-2H]-	199.6	32859911
AllCCS	[M+HCOO]-	200.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carthamone	OCC1OC(OC2=C(C(=O)\C=C\C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O	6001.5	Standard polar	33892256
Carthamone	OCC1OC(OC2=C(C(=O)\C=C\C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O	3409.4	Standard non polar	33892256
Carthamone	OCC1OC(OC2=C(C(=O)\C=C\C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O	4305.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carthamone,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O	3965.3	Semi standard non polar	33892256
Carthamone,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C(O)=CC2=O)C=C1	4027.9	Semi standard non polar	33892256
Carthamone,1TMS,isomer #3	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O)C(O)C2O)C1=O	4053.2	Semi standard non polar	33892256
Carthamone,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)OC(CO)C(O)C1O	3970.1	Semi standard non polar	33892256
Carthamone,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C1O	3968.5	Semi standard non polar	33892256
Carthamone,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C1O	3972.2	Semi standard non polar	33892256
Carthamone,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O	3942.1	Semi standard non polar	33892256
Carthamone,2TMS,isomer #10	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1=O	3978.2	Semi standard non polar	33892256
Carthamone,2TMS,isomer #11	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1=O	3979.4	Semi standard non polar	33892256
Carthamone,2TMS,isomer #12	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1=O	3985.8	Semi standard non polar	33892256
Carthamone,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C)C1O	3928.6	Semi standard non polar	33892256
Carthamone,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)OC(CO)C(O)C1O[Si](C)(C)C	3925.4	Semi standard non polar	33892256
Carthamone,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C1O[Si](C)(C)C	3921.0	Semi standard non polar	33892256
Carthamone,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O)C(O)C1O	3977.9	Semi standard non polar	33892256
Carthamone,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C)C(O)C1O	3938.3	Semi standard non polar	33892256
Carthamone,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O[Si](C)(C)C)C1O	3932.3	Semi standard non polar	33892256
Carthamone,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O[Si](C)(C)C	3935.8	Semi standard non polar	33892256
Carthamone,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C(O)=CC2=O)C=C1	3958.0	Semi standard non polar	33892256
Carthamone,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C(O)=CC2=O)C=C1	3961.4	Semi standard non polar	33892256
Carthamone,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C(O)=CC2=O)C=C1	3962.2	Semi standard non polar	33892256
Carthamone,2TMS,isomer #9	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C(OC2OC(CO)C(O)C(O)C2O)C1=O	4028.7	Semi standard non polar	33892256
Carthamone,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O)C(O)C1O	3935.2	Semi standard non polar	33892256
Carthamone,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3926.0	Semi standard non polar	33892256
Carthamone,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C(O)=CC2=O)C=C1	3941.8	Semi standard non polar	33892256
Carthamone,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C(O)=CC2=O)C=C1	3944.7	Semi standard non polar	33892256
Carthamone,3TMS,isomer #13	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1=O	3968.2	Semi standard non polar	33892256
Carthamone,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C(O)=CC2=O)C=C1	3936.7	Semi standard non polar	33892256
Carthamone,3TMS,isomer #15	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1=O	3986.5	Semi standard non polar	33892256
Carthamone,3TMS,isomer #16	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1=O	3967.5	Semi standard non polar	33892256
Carthamone,3TMS,isomer #17	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1=O	3917.4	Semi standard non polar	33892256
Carthamone,3TMS,isomer #18	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1=O	3912.5	Semi standard non polar	33892256
Carthamone,3TMS,isomer #19	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=O	3909.9	Semi standard non polar	33892256
Carthamone,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C)C(O)C1O	3937.1	Semi standard non polar	33892256
Carthamone,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3917.8	Semi standard non polar	33892256
Carthamone,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O)C2=O)C(O)C(O[Si](C)(C)C)C1O	3942.7	Semi standard non polar	33892256
Carthamone,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O[Si](C)(C)C	3932.5	Semi standard non polar	33892256
Carthamone,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O	3931.9	Semi standard non polar	33892256
Carthamone,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O	3929.7	Semi standard non polar	33892256
Carthamone,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O)C(O)C1O[Si](C)(C)C	3936.4	Semi standard non polar	33892256
Carthamone,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3912.9	Semi standard non polar	33892256
Carthamone,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3944.6	Semi standard non polar	33892256
Carthamone,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O	3889.1	Semi standard non polar	33892256
Carthamone,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3924.6	Semi standard non polar	33892256
Carthamone,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C(O)=CC2=O)C=C1	3914.1	Semi standard non polar	33892256
Carthamone,4TMS,isomer #12	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1=O	3919.4	Semi standard non polar	33892256
Carthamone,4TMS,isomer #13	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1=O	3910.3	Semi standard non polar	33892256
Carthamone,4TMS,isomer #14	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=O	3905.4	Semi standard non polar	33892256
Carthamone,4TMS,isomer #15	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=O	3869.0	Semi standard non polar	33892256
Carthamone,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O	3896.5	Semi standard non polar	33892256
Carthamone,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O)C(O)C1O[Si](C)(C)C	3887.7	Semi standard non polar	33892256
Carthamone,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3906.5	Semi standard non polar	33892256
Carthamone,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3938.3	Semi standard non polar	33892256
Carthamone,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3925.6	Semi standard non polar	33892256
Carthamone,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3862.9	Semi standard non polar	33892256
Carthamone,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3901.5	Semi standard non polar	33892256
Carthamone,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3883.9	Semi standard non polar	33892256
Carthamone,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3881.6	Semi standard non polar	33892256
Carthamone,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3908.4	Semi standard non polar	33892256
Carthamone,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3904.1	Semi standard non polar	33892256
Carthamone,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3931.7	Semi standard non polar	33892256
Carthamone,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3877.0	Semi standard non polar	33892256
Carthamone,5TMS,isomer #6	C[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=O	3891.9	Semi standard non polar	33892256
Carthamone,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C=C(O[Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3897.5	Semi standard non polar	33892256
Carthamone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O	4208.8	Semi standard non polar	33892256
Carthamone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C(O)=CC2=O)C=C1	4257.6	Semi standard non polar	33892256
Carthamone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O)C(O)C2O)C1=O	4294.8	Semi standard non polar	33892256
Carthamone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)OC(CO)C(O)C1O	4212.7	Semi standard non polar	33892256
Carthamone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C1O	4227.7	Semi standard non polar	33892256
Carthamone,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C1O	4223.8	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O	4388.9	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1=O	4447.2	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1=O	4456.3	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1=O	4442.6	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4396.8	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4397.3	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4396.3	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O[Si](C)(C)C(C)(C)C)C2=O)C(O)C(O)C1O	4412.6	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4366.4	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4400.1	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4375.4	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C(O)=CC2=O)C=C1	4426.2	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C(O)=CC2=O)C=C1	4435.7	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C(O)=CC2=O)C=C1	4411.9	Semi standard non polar	33892256
Carthamone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C(OC2OC(CO)C(O)C(O)C2O)C1=O	4489.1	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C=C(O[Si](C)(C)C(C)(C)C)C2=O)C(O)C(O)C1O	4606.6	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4564.9	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C(O)=CC2=O)C=C1	4587.2	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C(O)=CC2=O)C=C1	4586.9	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1=O	4640.8	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C(O)=CC2=O)C=C1	4590.9	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1=O	4659.9	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1=O	4632.7	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1=O	4583.8	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1=O	4584.9	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(=O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1=O	4592.4	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4569.4	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4542.3	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C=C(O)C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4606.6	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4570.9	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O[Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4566.6	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O[Si](C)(C)C(C)(C)C)C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4585.8	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O[Si](C)(C)C(C)(C)C)C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4564.4	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4548.5	Semi standard non polar	33892256
Carthamone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4564.6	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 - Carthamone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-8904700000-2be596824f8667441b8f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carthamone GC-MS (3 TMS) - 70eV, Positive	splash10-0f72-4720009000-2248fc4103993f983611	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carthamone 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamone 10V, Positive-QTOF	splash10-00lj-0291600000-2ccaddb2f95feeee16c7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamone 20V, Positive-QTOF	splash10-00kr-0490100000-b3dc899c6a906d3e9c33	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamone 40V, Positive-QTOF	splash10-014i-1960000000-a0302d217d2f489cdf94	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamone 10V, Negative-QTOF	splash10-000b-1463900000-24af2b3302d78afe7489	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamone 20V, Negative-QTOF	splash10-000i-1691100000-aca581e6bdfb3583b61c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamone 40V, Negative-QTOF	splash10-000i-5980000000-61e99cf1409c84ce61fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamone 10V, Positive-QTOF	splash10-000i-0190100000-2b6413be7a373478ab76	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamone 20V, Positive-QTOF	splash10-014i-0913100000-05dd011df4620de83ffc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamone 40V, Positive-QTOF	splash10-014i-3910000000-b0f375a52163b2194ab1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamone 10V, Negative-QTOF	splash10-00kb-0243900000-f5af2f032876beea0a62	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamone 20V, Negative-QTOF	splash10-014r-1792500000-a94341599011024d74a9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamone 40V, Negative-QTOF	splash10-014i-1950000000-f67f8753e9ab5db17dac	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1860351

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 Carthamone (HMDB0037377)

MOL for HMDB0037377 (Carthamone)

3D MOL for HMDB0037377 (Carthamone)

3D SDF for HMDB0037377 (Carthamone)

3D-SDF for HMDB0037377 (Carthamone)

PDB for HMDB0037377 (Carthamone)

3D PDB for HMDB0037377 (Carthamone)

SMILES for HMDB0037377 (Carthamone)

INCHI for HMDB0037377 (Carthamone)

Structure for HMDB0037377 (Carthamone)

3D Structure for HMDB0037377 (Carthamone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra