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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:48:32 UTC

Update Date

2021-09-23 18:48:32 UTC

HMDB ID

HMDB0302571

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside)

Description

Kaempferol 3-o-alpha-l-(3-trans-p-coumaroyl-rhamnopyranoside) is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-o-alpha-l-(3-trans-p-coumaroyl-rhamnopyranoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-alpha-l-(3-trans-p-coumaroyl-rhamnopyranoside) can be found in coriander, which makes kaempferol 3-o-alpha-l-(3-trans-p-coumaroyl-rhamnopyranoside) a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241220392D          

 42 46  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  1  0  0  0  0
 25 42  1  6  0  0  0
M  END

HMDB0302571
     RDKit          3D
Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside)
 68 72  0  0  0  0  0  0  0  0999 V2000
   -0.4353   -1.2690   -3.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -2.3718   -1.9936 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241220392D          

 42 46  0  0  0  0            999 V2000
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   -2.4763   -1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -1.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -2.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -1.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -2.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 27  1  0  0  0  0
  2 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 24 38  1  6  0  0  0
 22 28  1  6  0  0  0
 23 41  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  1  0  0  0  0
 25 42  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302571

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c1-14-24(36)28(41-22(35)11-4-15-2-7-17(31)8-3-15)26(38)30(39-14)42-29-25(37)23-20(34)12-19(33)13-21(23)40-27(29)16-5-9-18(32)10-6-16/h2-14,24,26,28,30-34,36,38H,1H3/b11-4+/t14-,24-,26+,28+,30-/m0/s1

> <INCHI_KEY>
DAIIZVGCRDFTIV-SRWXCESMSA-N

> <FORMULA>
C30H26O12

> <MOLECULAR_WEIGHT>
578.5202

> <EXACT_MASS>
578.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
58.051159714302095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.9359653886666663

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.395338330863908

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433419571881252

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627257178830079

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
147.29950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302571
     RDKit          3D
Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside)
 68 72  0  0  0  0  0  0  0  0999 V2000
   -0.4353   -1.2690   -3.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -2.3718   -1.9936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2023   -2.2273   -0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -1.3681    0.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8559   -1.1736    0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -0.0186    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    0.0661    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -0.9987   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -0.6915   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703   -1.6902   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8842   -2.9967   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750   -3.9892   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -3.3236   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930   -2.3041   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    1.2231    0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    2.3033    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.4517    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942    4.6038    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    5.7541    1.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264    4.6098    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    3.4622    2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    3.5388    2.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    2.2902    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.1245    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    1.0944    2.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -2.0055    0.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8054   -1.2368    1.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -2.4507   -0.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6182   -1.5791    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -2.0723    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268   -3.2930    0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -1.2334    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239    0.0267    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    0.9825    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.6153    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652    1.5468    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0839    2.8448    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123    3.7520    0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    3.1967    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444    2.2859   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -2.5087   -1.5637 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7320   -3.6967   -2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -1.2801   -3.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -1.5534   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.2835   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -3.3145   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -0.3756   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202    0.3325   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9517   -1.4396   -2.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118   -4.3820   -3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -4.3490   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -2.6341    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    3.4152    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786    5.8823    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    5.5141    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.9251    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -2.9414    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -1.6239    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -3.4773    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -1.6268    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.4391   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561   -0.3914    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    1.2885    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597    4.7126    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    4.2368   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    2.6060   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -1.6563   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -4.2976   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 28 41  1  0
 41 42  1  0
 41  2  1  0
 24  6  1  0
 40 34  1  0
 14  8  1  0
 23 16  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  4 47  1  6
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 26 57  1  1
 27 58  1  0
 28 59  1  1
 32 60  1  0
 33 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  6
 42 68  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.307   0.096   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.318  -1.444   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.990  -2.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.651  -1.463   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.640   0.077   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.968   0.856   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.658  -2.204   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.726  -2.466   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.108  -1.171   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.647  -1.246   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.351  -2.615   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.517  -3.910   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.021  -3.835   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.264  -2.391   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.084  -3.694   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.622  -3.615   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.323  -2.243   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.460  -4.907   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.889  -2.690   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.001  -3.764   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.300   0.837   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   27                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20    2                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   41                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   26   42                                                  
CONECT   26   25   21   27                                                  
CONECT   27    9   26                                                       
CONECT   28   22                                                            
CONECT   29   30   34   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   29   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   24   37                                                       
CONECT   39   37                                                            
CONECT   40   32                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0302571
HETATM    1  C1  UNL     1      -0.435  -1.269  -3.059  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.261  -2.372  -1.994  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.202  -2.227  -0.995  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.761  -1.368   0.006  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.856  -1.174   0.917  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.615  -0.019   0.903  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.811   0.066   0.248  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.463  -0.999  -0.485  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.473  -0.692  -1.387  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.170  -1.690  -2.048  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.884  -2.997  -1.830  1.00  0.00           C  
HETATM   12  O3  UNL     1      -6.575  -3.989  -2.485  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.882  -3.324  -0.934  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.193  -2.304  -0.279  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.495   1.223   0.252  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.098   2.303   0.853  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.895   3.452   0.788  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.494   4.604   1.416  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.291   5.754   1.352  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.326   4.610   2.092  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.503   3.462   2.171  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.350   3.539   2.864  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.892   2.290   1.544  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.153   1.124   1.566  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.079   1.094   2.177  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.359  -2.005   0.739  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.805  -1.237   1.831  1.00  0.00           O  
HETATM   28  C20 UNL     1       1.468  -2.451  -0.123  1.00  0.00           C  
HETATM   29  O9  UNL     1       2.618  -1.579   0.008  1.00  0.00           O  
HETATM   30  C21 UNL     1       3.799  -2.072   0.515  1.00  0.00           C  
HETATM   31  O10 UNL     1       3.827  -3.293   0.850  1.00  0.00           O  
HETATM   32  C22 UNL     1       4.997  -1.233   0.670  1.00  0.00           C  
HETATM   33  C23 UNL     1       4.924   0.027   0.309  1.00  0.00           C  
HETATM   34  C24 UNL     1       6.028   0.983   0.404  1.00  0.00           C  
HETATM   35  C25 UNL     1       7.251   0.615   0.894  1.00  0.00           C  
HETATM   36  C26 UNL     1       8.265   1.547   0.968  1.00  0.00           C  
HETATM   37  C27 UNL     1       8.084   2.845   0.560  1.00  0.00           C  
HETATM   38  O11 UNL     1       9.112   3.752   0.646  1.00  0.00           O  
HETATM   39  C28 UNL     1       6.852   3.197   0.071  1.00  0.00           C  
HETATM   40  C29 UNL     1       5.844   2.286  -0.006  1.00  0.00           C  
HETATM   41  C30 UNL     1       1.144  -2.509  -1.564  1.00  0.00           C  
HETATM   42  O12 UNL     1       1.732  -3.697  -2.071  1.00  0.00           O  
HETATM   43  H1  UNL     1      -1.517  -1.280  -3.314  1.00  0.00           H  
HETATM   44  H2  UNL     1       0.169  -1.553  -3.923  1.00  0.00           H  
HETATM   45  H3  UNL     1      -0.150  -0.283  -2.649  1.00  0.00           H  
HETATM   46  H4  UNL     1      -0.547  -3.314  -2.547  1.00  0.00           H  
HETATM   47  H5  UNL     1      -0.492  -0.376  -0.398  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.720   0.333  -1.582  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.952  -1.440  -2.745  1.00  0.00           H  
HETATM   50  H8  UNL     1      -6.312  -4.382  -3.373  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.643  -4.349  -0.752  1.00  0.00           H  
HETATM   52  H10 UNL     1      -3.440  -2.634   0.425  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.824   3.415   0.242  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.979   5.882   2.063  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.967   5.514   2.608  1.00  0.00           H  
HETATM   56  H14 UNL     1      -0.654   2.925   3.055  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.098  -2.941   1.214  1.00  0.00           H  
HETATM   58  H16 UNL     1       1.586  -1.624   2.260  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.779  -3.477   0.237  1.00  0.00           H  
HETATM   60  H18 UNL     1       5.899  -1.627   1.063  1.00  0.00           H  
HETATM   61  H19 UNL     1       3.979   0.439  -0.103  1.00  0.00           H  
HETATM   62  H20 UNL     1       7.456  -0.391   1.229  1.00  0.00           H  
HETATM   63  H21 UNL     1       9.246   1.289   1.354  1.00  0.00           H  
HETATM   64  H22 UNL     1       8.960   4.713   0.337  1.00  0.00           H  
HETATM   65  H23 UNL     1       6.740   4.237  -0.245  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.881   2.606  -0.399  1.00  0.00           H  
HETATM   67  H25 UNL     1       1.707  -1.656  -2.087  1.00  0.00           H  
HETATM   68  H26 UNL     1       0.942  -4.298  -2.249  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4
CONECT    4    5   26   47
CONECT    5    6
CONECT    6    7    7   24
CONECT    7    8   15
CONECT    8    9    9   14
CONECT    9   10   48
CONECT   10   11   11   49
CONECT   11   12   13
CONECT   12   50
CONECT   13   14   14   51
CONECT   14   52
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   53
CONECT   18   19   20   20
CONECT   19   54
CONECT   20   21   55
CONECT   21   22   23   23
CONECT   22   56
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   28   57
CONECT   27   58
CONECT   28   29   41   59
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   33   60
CONECT   33   34   61
CONECT   34   35   35   40
CONECT   35   36   62
CONECT   36   37   37   63
CONECT   37   38   39
CONECT   38   64
CONECT   39   40   40   65
CONECT   40   66
CONECT   41   42   67
CONECT   42   68
END

HMDB0302571
     RDKit          3D
Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside)
 68 72  0  0  0  0  0  0  0  0999 V2000
   -0.4353   -1.2690   -3.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -2.3718   -1.9936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2023   -2.2273   -0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -1.3681    0.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8559   -1.1736    0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -0.0186    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    0.0661    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -0.9987   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -0.6915   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703   -1.6902   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8842   -2.9967   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750   -3.9892   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -3.3236   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930   -2.3041   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    1.2231    0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    2.3033    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.4517    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942    4.6038    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    5.7541    1.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264    4.6098    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    3.4622    2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    3.5388    2.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    2.2902    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.1245    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    1.0944    2.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -2.0055    0.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8054   -1.2368    1.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -2.4507   -0.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6182   -1.5791    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -2.0723    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268   -3.2930    0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -1.2334    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239    0.0267    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    0.9825    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.6153    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652    1.5468    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0839    2.8448    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123    3.7520    0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    3.1967    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444    2.2859   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -2.5087   -1.5637 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7320   -3.6967   -2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -1.2801   -3.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -1.5534   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.2835   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -3.3145   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -0.3756   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202    0.3325   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9517   -1.4396   -2.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118   -4.3820   -3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -4.3490   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -2.6341    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    3.4152    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786    5.8823    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    5.5141    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.9251    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -2.9414    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -1.6239    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -3.4773    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -1.6268    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.4391   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561   -0.3914    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    1.2885    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597    4.7126    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    4.2368   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    2.6060   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -1.6563   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -4.2976   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 28 41  1  0
 41 42  1  0
 41  2  1  0
 24  6  1  0
 40 34  1  0
 14  8  1  0
 23 16  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  4 47  1  6
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 26 57  1  1
 27 58  1  0
 28 59  1  1
 32 60  1  0
 33 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  6
 42 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator
Kaempferol 3-O-a-L-(3-trans-p-coumaroyl-rhamnopyranoside)	Generator
Kaempferol 3-O-α-L-(3-trans-p-coumaroyl-rhamnopyranoside)	Generator

Chemical Formula

C₃₀H₂₆O₁₂

Average Molecular Weight

578.5202

Monoisotopic Molecular Weight

578.142426296

IUPAC Name

(2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O

InChI Identifier

InChI=1S/C30H26O12/c1-14-24(36)28(41-22(35)11-4-15-2-7-17(31)8-3-15)26(38)30(39-14)42-29-25(37)23-20(34)12-19(33)13-21(23)40-27(29)16-5-9-18(32)10-6-16/h2-14,24,26,28,30-34,36,38H,1H3/b11-4+/t14-,24-,26+,28+,30-/m0/s1

InChI Key

DAIIZVGCRDFTIV-SRWXCESMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Styrene
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Pyran
Benzenoid
Oxane
Fatty acyl
Monosaccharide
Enoate ester
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302571)

Food

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.68	ALOGPS
logP	3.94	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.3 m³·mol⁻¹	ChemAxon
Polarizability	58.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.423	32859911
AllCCS	[M+H-H2O]+	231.927	32859911
AllCCS	[M+Na]+	235.159	32859911
AllCCS	[M+NH4]+	234.776	32859911
AllCCS	[M-H]-	224.65	32859911
AllCCS	[M+Na-2H]-	225.989	32859911
AllCCS	[M+HCOO]-	227.614	32859911
DeepCCS	[M+H]+	222.044	30932474
DeepCCS	[M-H]-	220.219	30932474
DeepCCS	[M-2H]-	253.61	30932474
DeepCCS	[M+Na]+	227.692	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) 10V, Positive-QTOF	splash10-000i-0390260000-638306fb79d05f596759	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) 20V, Positive-QTOF	splash10-000i-0290000000-7a6e491bfaeb1066668d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) 40V, Positive-QTOF	splash10-000i-0690000000-51327161d2ba3756076b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) 10V, Negative-QTOF	splash10-004r-0370390000-6727dc8f6554925b0701	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) 20V, Negative-QTOF	splash10-000i-0490110000-bcbf0f1f39041f382e49	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) 40V, Negative-QTOF	splash10-000i-1980000000-f283c99c019732d13c0b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) 10V, Positive-QTOF	splash10-004i-0000090000-30399ef8b3026e8c4325	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) 20V, Positive-QTOF	splash10-004i-0000090000-4a3f2aae5ddd0be4d4ca	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) 40V, Positive-QTOF	splash10-0ufr-1900140000-a4b62396d06c51d20bec	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) 10V, Negative-QTOF	splash10-004i-0000090000-e5fd5f6d0b7e5bcd7c1a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) 20V, Negative-QTOF	splash10-004i-0300090000-0ed4d6958586e50a9c14	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) 40V, Negative-QTOF	splash10-0udr-1910120000-eee4c5b3ab687824adef	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB005201

KNApSAcK ID

Not Available

Chemspider ID

20578948

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16747731

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

Not Available

Showing metabocard for Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) (HMDB0302571)

MOL for HMDB0302571 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

3D MOL for HMDB0302571 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

3D SDF for HMDB0302571 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

3D-SDF for HMDB0302571 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

PDB for HMDB0302571 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

3D PDB for HMDB0302571 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

SMILES for HMDB0302571 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

INCHI for HMDB0302571 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

Structure for HMDB0302571 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

3D Structure for HMDB0302571 (Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra