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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:43:40 UTC

Update Date

2022-03-07 02:55:21 UTC

HMDB ID

HMDB0037476

Secondary Accession Numbers

HMDB37476

Metabolite Identification

Common Name

Neocarthamin

Description

Neocarthamin belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Neocarthamin 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 neocarthamin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neocarthamin.

Structure

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

  Mrv0541 05061309482D          

 32 35  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
   -2.8579    0.0000    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
    2.1434    1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  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  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  0  0  0  0
 25 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 13  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

HMDB0037476
     RDKit          3D
Neocarthamin
 54 57  0  0  0  0  0  0  0  0999 V2000
    0.1463   -0.8122    1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -0.2313    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.8892    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    0.1022    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.3178    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -0.0728   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -0.4895   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458   -1.1453   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823   -1.5776   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624   -1.4044    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -0.9774    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    1.4074    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634    1.9166    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    3.1947   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    3.6857   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    4.9677   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    2.8828    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    3.4029   -0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.6006    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.7467    0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -0.0893   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    0.3866   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    0.0400    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    0.9022    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670    0.5388    1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -1.4089    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   -2.0495    1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -2.0914   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -3.4477   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -1.5285    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -2.3161   -0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.1292    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -1.3077   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482   -1.7622    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    0.1451    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    0.4431   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -0.2833   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772   -2.5267   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914   -1.9238    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.1773    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    3.8145   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    5.4153   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    2.8862    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.0861   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965    0.1852    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    1.9656    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1564    0.7908   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    0.2821    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632   -1.5660   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -2.3250    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -1.8175   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -3.8458   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -1.6248    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -1.9091   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 32  2  1  0
 11  5  1  0
 32 13  1  0
 30 21  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
M  END

  Mrv0541 05061309482D          

 32 35  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
   -2.8579    0.0000    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
    2.1434    1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  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  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  0  0  0  0
 25 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 13  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>
HMDB0037476

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2

> <INCHI_KEY>
UBFTZAGDGOMJQE-UHFFFAOYSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.3928

> <EXACT_MASS>
450.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.71942321952726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.3865253646666668

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.48456234739456

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.972284125778341

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923575428383

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
105.41509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037476
     RDKit          3D
Neocarthamin
 54 57  0  0  0  0  0  0  0  0999 V2000
    0.1463   -0.8122    1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -0.2313    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.8892    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    0.1022    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.3178    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -0.0728   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -0.4895   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458   -1.1453   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823   -1.5776   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624   -1.4044    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -0.9774    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    1.4074    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634    1.9166    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    3.1947   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    3.6857   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    4.9677   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    2.8828    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    3.4029   -0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.6006    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.7467    0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -0.0893   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    0.3866   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    0.0400    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    0.9022    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670    0.5388    1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -1.4089    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   -2.0495    1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -2.0914   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -3.4477   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -1.5285    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -2.3161   -0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.1292    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -1.3077   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482   -1.7622    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    0.1451    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    0.4431   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -0.2833   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772   -2.5267   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914   -1.9238    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.1773    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    3.8145   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    5.4153   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    2.8862    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.0861   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965    0.1852    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    1.9656    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1564    0.7908   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    0.2821    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632   -1.5660   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -2.3250    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -1.8175   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -3.8458   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -1.6248    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -1.9091   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 32  2  1  0
 11  5  1  0
 32 13  1  0
 30 21  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   12                                                       
CONECT    6   11   13                                                       
CONECT    7   14   22                                                       
CONECT    8    1    2   12                                                  
CONECT    9    3    4   23                                                  
CONECT   10    5   15   24                                                  
CONECT   11    6   16   25                                                  
CONECT   12    5    8   30                                                  
CONECT   13    6   15   30                                                  
CONECT   14    7   17   31                                                  
CONECT   15   10   13   20                                                  
CONECT   16   11   20   26                                                  
CONECT   17   14   18   27                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   21   29                                                  
CONECT   20   15   16   32                                                  
CONECT   21   19   31   32                                                  
CONECT   22    7                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   12   13                                                       
CONECT   31   14   21                                                       
CONECT   32   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0037476
HETATM    1  O1  UNL     1       0.146  -0.812   1.826  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.965  -0.231   1.095  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.235  -0.889   0.698  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.331   0.102   0.936  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.620  -0.318   0.327  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.926  -0.073  -0.992  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.148  -0.489  -1.517  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.046  -1.145  -0.717  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.282  -1.578  -1.215  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.762  -1.404   0.614  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.544  -0.977   1.099  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.031   1.407   0.530  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.763   1.917   0.358  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.497   3.195  -0.074  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.227   3.686  -0.236  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.026   4.968  -0.668  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.891   2.883   0.040  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.162   3.403  -0.127  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.628   1.601   0.471  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.698   0.747   0.754  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.267  -0.089  -0.248  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.552   0.387  -0.518  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.455   0.040   0.485  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.696   0.902   0.432  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.567   0.539   1.429  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.810  -1.409   0.365  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.908  -2.049   1.607  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.701  -2.091  -0.408  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.698  -3.448  -0.190  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.385  -1.528   0.137  1.00  0.00           C  
HETATM   31  O11 UNL     1      -1.374  -2.316  -0.411  1.00  0.00           O  
HETATM   32  C21 UNL     1       0.654   1.129   0.628  1.00  0.00           C  
HETATM   33  H1  UNL     1       2.222  -1.308  -0.309  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.448  -1.762   1.383  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.481   0.145   2.051  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.189   0.443  -1.575  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.360  -0.283  -2.557  1.00  0.00           H  
HETATM   38  H6  UNL     1       8.277  -2.527  -1.607  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.491  -1.924   1.220  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.319  -1.177   2.135  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.381   3.815  -0.287  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.848   5.415  -0.817  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.986   2.886   0.074  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.687   0.086  -1.180  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.996   0.185   1.488  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.432   1.966   0.569  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.156   0.791  -0.562  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.136   0.282   2.276  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.763  -1.566  -0.185  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.837  -2.325   1.768  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.809  -1.818  -1.488  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.473  -3.846  -0.657  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.405  -1.625   1.223  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.054  -1.909  -1.255  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4   33   34
CONECT    4    5   12   35
CONECT    5    6    6   11
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   10
CONECT    9   38
CONECT   10   11   11   39
CONECT   11   40
CONECT   12   13
CONECT   13   14   14   32
CONECT   14   15   41
CONECT   15   16   17   17
CONECT   16   42
CONECT   17   18   19
CONECT   18   43
CONECT   19   20   32   32
CONECT   20   21
CONECT   21   22   30   44
CONECT   22   23
CONECT   23   24   26   45
CONECT   24   25   46   47
CONECT   25   48
CONECT   26   27   28   49
CONECT   27   50
CONECT   28   29   30   51
CONECT   29   52
CONECT   30   31   53
CONECT   31   54
END

HMDB0037476
     RDKit          3D
Neocarthamin
 54 57  0  0  0  0  0  0  0  0999 V2000
    0.1463   -0.8122    1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -0.2313    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.8892    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    0.1022    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.3178    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -0.0728   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -0.4895   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458   -1.1453   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823   -1.5776   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624   -1.4044    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -0.9774    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    1.4074    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634    1.9166    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    3.1947   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    3.6857   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    4.9677   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    2.8828    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    3.4029   -0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.6006    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.7467    0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -0.0893   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    0.3866   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    0.0400    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    0.9022    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670    0.5388    1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -1.4089    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   -2.0495    1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -2.0914   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -3.4477   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -1.5285    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -2.3161   -0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.1292    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -1.3077   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482   -1.7622    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    0.1451    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    0.4431   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -0.2833   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772   -2.5267   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914   -1.9238    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.1773    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    3.8145   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    5.4153   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    2.8862    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.0861   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965    0.1852    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    1.9656    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1564    0.7908   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    0.2821    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632   -1.5660   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -2.3250    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -1.8175   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -3.8458   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -1.6248    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -1.9091   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 32  2  1  0
 11  5  1  0
 32 13  1  0
 30 21  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isocarthamin	HMDB

Chemical Formula

C₂₁H₂₂O₁₁

Average Molecular Weight

450.3928

Monoisotopic Molecular Weight

450.116211546

IUPAC Name

6,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

6,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2

InChI Key

UBFTZAGDGOMJQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-5-o-glycoside
Flavonoid o-glycoside
4'-hydroxyflavonoid
6-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Acetal
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037476)
Cytoplasm (HMDB: HMDB0037476)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037476)

Source

Exogenous

Exogenous (HMDB: HMDB0037476)

Food

Food (HMDB: HMDB0037476)

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: HMDB0037476)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037476)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	228 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.5 g/L	ALOGPS
logP	0.04	ALOGPS
logP	-0.39	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.42 m³·mol⁻¹	ChemAxon
Polarizability	43.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	205.089	31661259
DarkChem	[M-H]-	199.241	31661259
DeepCCS	[M+H]+	198.108	30932474
DeepCCS	[M-H]-	195.713	30932474
DeepCCS	[M-2H]-	228.724	30932474
DeepCCS	[M+Na]+	204.021	30932474
AllCCS	[M+H]+	204.1	32859911
AllCCS	[M+H-H2O]+	201.8	32859911
AllCCS	[M+NH4]+	206.2	32859911
AllCCS	[M+Na]+	206.8	32859911
AllCCS	[M-H]-	199.9	32859911
AllCCS	[M+Na-2H]-	200.5	32859911
AllCCS	[M+HCOO]-	201.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neocarthamin	OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4838.0	Standard polar	33892256
Neocarthamin	OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4239.2	Standard non polar	33892256
Neocarthamin	OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4361.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neocarthamin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4261.8	Semi standard non polar	33892256
Neocarthamin,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O)C(O)C1O	4211.8	Semi standard non polar	33892256
Neocarthamin,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O)C2O)=C1O	4258.3	Semi standard non polar	33892256
Neocarthamin,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1	4294.0	Semi standard non polar	33892256
Neocarthamin,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)OC(CO)C(O)C1O	4255.8	Semi standard non polar	33892256
Neocarthamin,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C1O	4245.5	Semi standard non polar	33892256
Neocarthamin,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C1O	4244.8	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4146.5	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4125.8	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1	4186.6	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #12	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O	4173.1	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O	4157.4	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #14	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O	4183.7	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O)=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1	4215.5	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1	4159.1	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1	4139.0	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1	4163.1	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C1O	4169.3	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4195.4	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #20	C[Si](C)(C)OC1C(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)OC(CO)C(O)C1O[Si](C)(C)C	4176.4	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C1O[Si](C)(C)C	4164.2	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O	4223.3	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4187.2	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	4177.1	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4178.4	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C	4175.7	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4127.2	Semi standard non polar	33892256
Neocarthamin,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4115.8	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4083.1	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4116.3	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	4088.7	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4105.1	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4106.0	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4133.6	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4098.4	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	4093.0	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	4060.2	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #18	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	4092.3	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1	4136.7	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O	4101.7	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4036.6	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4036.3	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1	4072.8	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4031.6	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1	4050.4	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1	4051.8	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	4069.2	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #27	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	4087.8	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1	4101.5	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #29	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	4084.2	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4056.4	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O)=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1	4079.2	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O)=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1	4095.5	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1	4059.6	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1	4078.0	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1	4079.2	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4101.2	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	4034.4	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4057.1	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O	4139.9	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4105.9	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	4073.8	Semi standard non polar	33892256
Neocarthamin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4087.9	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O	4050.0	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3963.8	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4043.9	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	4029.3	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4031.9	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4013.1	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4035.5	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4001.9	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4036.0	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4053.1	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4030.7	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4013.7	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4070.2	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #21	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	3980.7	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3991.2	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1	4038.4	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #24	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3987.4	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1	4008.8	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1	4027.8	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3949.3	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1	3967.5	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1	3966.8	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	3969.8	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1	3959.3	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #31	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	4010.8	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1	4009.0	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1	4016.5	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O)=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1	4015.4	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1	4010.8	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	3992.8	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4007.5	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	3991.8	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4002.0	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3961.6	Semi standard non polar	33892256
Neocarthamin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3995.8	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	3998.5	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3938.8	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3998.0	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4006.8	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3991.8	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3984.9	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4004.3	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3936.2	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1	3964.0	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1	3974.4	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1	3965.8	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	3985.0	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1	3916.3	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1	3964.4	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	3991.4	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3939.5	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3951.7	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3938.1	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3951.3	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3969.9	Semi standard non polar	33892256
Neocarthamin,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3951.9	Semi standard non polar	33892256
Neocarthamin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3943.8	Semi standard non polar	33892256
Neocarthamin,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3949.6	Semi standard non polar	33892256
Neocarthamin,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3940.3	Semi standard non polar	33892256
Neocarthamin,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3906.7	Semi standard non polar	33892256
Neocarthamin,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3922.0	Semi standard non polar	33892256
Neocarthamin,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3964.1	Semi standard non polar	33892256
Neocarthamin,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1	3906.7	Semi standard non polar	33892256
Neocarthamin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4521.3	Semi standard non polar	33892256
Neocarthamin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O)C(O)C1O	4467.1	Semi standard non polar	33892256
Neocarthamin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O)C2O)=C1O	4515.4	Semi standard non polar	33892256
Neocarthamin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1	4545.9	Semi standard non polar	33892256
Neocarthamin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)OC(CO)C(O)C1O	4525.2	Semi standard non polar	33892256
Neocarthamin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C1O	4530.4	Semi standard non polar	33892256
Neocarthamin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C1O	4526.9	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4630.7	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4608.4	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1	4670.0	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	4667.5	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	4661.5	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	4660.3	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1	4701.9	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C=C1	4670.0	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1	4665.1	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4661.3	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C1O	4671.2	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4671.5	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4665.6	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C1O[Si](C)(C)C(C)(C)C	4652.8	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1O	4691.0	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4671.0	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4669.3	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4663.5	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	4656.3	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4630.3	Semi standard non polar	33892256
Neocarthamin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4621.5	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4754.8	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4790.4	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4805.3	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4790.0	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4750.5	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4768.7	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4746.8	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	4768.4	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	4750.5	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4748.3	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1	4837.9	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1O	4798.1	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4712.0	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4707.8	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C=C1	4798.9	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4707.6	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1	4787.0	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4766.5	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	4753.3	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	4757.4	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C=C1	4831.0	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	4759.1	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4707.9	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1	4823.2	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4802.6	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1	4764.8	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4773.8	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C(O)=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4772.8	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4738.0	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4717.6	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4710.8	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1O	4842.3	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4761.6	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4763.3	Semi standard non polar	33892256
Neocarthamin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4758.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neocarthamin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-8934600000-8ec13fb38e145eabc3bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocarthamin GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-4730119000-f865920e8c36e74698d8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocarthamin GC-MS (TBDMS_3_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocarthamin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocarthamin GC-MS ("Neocarthamin,3TBDMS,#20" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Neocarthamin 10V, Positive-QTOF	splash10-0f80-0291600000-8215b07278c6694363fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocarthamin 20V, Positive-QTOF	splash10-000i-0790100000-3a192281335b9c038b89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocarthamin 40V, Positive-QTOF	splash10-01b9-0920000000-f7f35d9cfb14fd3e6fc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocarthamin 10V, Negative-QTOF	splash10-000b-2351900000-5a43646d18002fdccdd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocarthamin 20V, Negative-QTOF	splash10-000i-1491200000-4833fabc46cd8a47a949	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocarthamin 40V, Negative-QTOF	splash10-00rl-7980000000-ade8ee873d3ea99a4309	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocarthamin 10V, Positive-QTOF	splash10-0udi-0000900000-544f8fdc0eff0e723cdc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocarthamin 20V, Positive-QTOF	splash10-0f8a-0409600000-ff09fd30e0c83ea0ef43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocarthamin 40V, Positive-QTOF	splash10-001i-0309000000-295ed396433ca6b508b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocarthamin 10V, Negative-QTOF	splash10-0002-0000900000-6ceaa319f9881ee204c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocarthamin 20V, Negative-QTOF	splash10-002b-0017900000-28c6e15db82e03fd25ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocarthamin 40V, Negative-QTOF	splash10-014i-0931000000-40c55e33adaf62c6d22e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB016541

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12305656

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Neocarthamin (HMDB0037476)

MOL for HMDB0037476 (Neocarthamin)

3D MOL for HMDB0037476 (Neocarthamin)

3D SDF for HMDB0037476 (Neocarthamin)

3D-SDF for HMDB0037476 (Neocarthamin)

PDB for HMDB0037476 (Neocarthamin)

3D PDB for HMDB0037476 (Neocarthamin)

SMILES for HMDB0037476 (Neocarthamin)

INCHI for HMDB0037476 (Neocarthamin)

Structure for HMDB0037476 (Neocarthamin)

3D Structure for HMDB0037476 (Neocarthamin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra