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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:38:11 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030653

Secondary Accession Numbers

HMDB30653

Metabolite Identification

Common Name

Cryptochlorogenic acid

Description

Cryptochlorogenic acid, also known as 4-caffeoylquinic acid or 4-O-(e)-caffeoylquinate, belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Cryptochlorogenic acid is found, on average, in the highest concentration within a few different foods, such as coffees (Coffea), robusta coffees (Coffea canephora), and arabica coffees (Coffea arabica) and in a lower concentration in european plums (Prunus domestica), sweet cherries (Prunus avium), and apples (Malus pumila). Cryptochlorogenic acid has also been detected, but not quantified in, several different foods, such as grape wine, potatos (Solanum tuberosum), redcurrants (Ribes rubrum), peach (var.), and apricots (Prunus armeniaca). This could make cryptochlorogenic acid a potential biomarker for the consumption of these foods. Cryptochlorogenic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Cryptochlorogenic acid.

Structure

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

HMDB0030653
     RDKit          3D
Cryptochlorogenic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
   -0.1615    0.5439    2.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    0.4071    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.5894    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    0.4292    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.5886   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    0.3914   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.5331   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    0.8696   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    1.0093   -1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    1.0730    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    1.4126    1.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367    0.9239    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    0.0798    0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -0.0864    0.8118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7898    0.7851    0.0201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9351    1.0127    0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.1799   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -1.0800   -1.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6868   -2.0363   -1.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799   -0.7757   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -1.3696   -2.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649    0.1193   -0.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -1.6929    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -1.5525    0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4733   -2.1469   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.8476    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.1649   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    0.1297   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    0.3646   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938    1.2507   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    1.5519    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    1.0841    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.0864    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    1.8159   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    1.1689    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -0.0270   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    0.9482   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -1.6504   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -0.2591    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127   -2.7977    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -1.2586    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -2.1310    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.4966   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 12  5  1  0
 24 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  1
 15 34  1  6
 16 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  1
 25 43  1  0
M  END

  Mrv0541 02241218122D          

 25 26  0  0  0  0            999 V2000
    1.4139   -1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6992    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    3.8969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4443    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    2.6593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0153    2.6595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6992    2.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    4.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    5.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    5.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -3.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 16 11  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  1  0  0  0
 14 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  6  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
 11 10  1  6  0  0  0
 14 25  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0030653

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1

> <INCHI_KEY>
GYFFKZTYYAFCTR-JUHZACGLSA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.3087

> <EXACT_MASS>
354.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16285338241827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.26852975799999984

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.208578519245334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3907295079782185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246160427306884

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
83.23469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030653
     RDKit          3D
Cryptochlorogenic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
   -0.1615    0.5439    2.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    0.4071    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.5894    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    0.4292    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.5886   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    0.3914   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.5331   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    0.8696   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    1.0093   -1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    1.0730    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    1.4126    1.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367    0.9239    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    0.0798    0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -0.0864    0.8118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7898    0.7851    0.0201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9351    1.0127    0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.1799   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -1.0800   -1.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6868   -2.0363   -1.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799   -0.7757   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -1.3696   -2.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649    0.1193   -0.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -1.6929    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -1.5525    0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4733   -2.1469   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.8476    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.1649   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    0.1297   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    0.3646   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938    1.2507   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    1.5519    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    1.0841    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.0864    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    1.8159   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    1.1689    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -0.0270   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    0.9482   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -1.6504   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -0.2591    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127   -2.7977    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -1.2586    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -2.1310    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.4966   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 12  5  1  0
 24 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  1
 15 34  1  6
 16 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  1
 25 43  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       2.639  -2.736   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.639  -4.276   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.306  -5.046   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.028  -4.276   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.028  -2.736   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.305  -1.966   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.305  -0.426   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.028   0.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.028   1.884   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.362   2.654   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.362   4.194   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.305   2.654   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.029   6.504   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.362   7.274   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.696   6.504   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.696   4.964   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.029   4.964   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.305   4.194   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.362   8.814   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.696   9.584   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.029   9.584   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.030   4.194   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.362  -5.046   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.306  -6.586   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.696   8.044   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   16   17   10                                                  
CONECT   12    9                                                            
CONECT   13   14   17                                                       
CONECT   14   13   15   19   25                                             
CONECT   15   14   16                                                       
CONECT   16   11   15   22                                                  
CONECT   17   11   13   18                                                  
CONECT   18   17                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16                                                            
CONECT   23    4                                                            
CONECT   24    3                                                            
CONECT   25   14                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0030653
HETATM    1  O1  UNL     1      -0.162   0.544   2.729  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.352   0.407   1.599  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.782   0.589   1.400  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.266   0.429   0.186  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.683   0.589  -0.123  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.102   0.391  -1.438  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.428   0.533  -1.768  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.369   0.870  -0.821  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.705   1.009  -1.167  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.990   1.073   0.496  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.916   1.413   1.469  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.637   0.924   0.810  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.523   0.080   0.591  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.867  -0.086   0.812  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.790   0.785   0.020  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.935   1.013   0.790  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.275   0.180  -1.269  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.038  -1.080  -1.011  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.687  -2.036  -1.976  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.480  -0.776  -1.134  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.141  -1.370  -2.024  1.00  0.00           O  
HETATM   22  O8  UNL     1      -6.165   0.119  -0.340  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.703  -1.693   0.331  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.229  -1.553   0.595  1.00  0.00           C  
HETATM   25  O9  UNL     1      -1.473  -2.147  -0.398  1.00  0.00           O  
HETATM   26  H1  UNL     1       2.401   0.848   2.243  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.563   0.165  -0.613  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.354   0.130  -2.162  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.697   0.365  -2.817  1.00  0.00           H  
HETATM   30  H5  UNL     1       8.394   1.251  -0.481  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.589   1.552   2.420  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.341   1.084   1.844  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.065   0.086   1.902  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.362   1.816  -0.146  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.725   1.169   1.743  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.474  -0.027  -1.994  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.929   0.948  -1.751  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.677  -1.650  -2.898  1.00  0.00           H  
HETATM   39  H14 UNL     1      -6.711  -0.259   0.443  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.913  -2.798   0.285  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.300  -1.259   1.132  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.005  -2.131   1.540  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.939  -1.497  -0.887  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   26
CONECT    4    5   27
CONECT    5    6    6   12
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   10
CONECT    9   30
CONECT   10   11   12   12
CONECT   11   31
CONECT   12   32
CONECT   13   14
CONECT   14   15   24   33
CONECT   15   16   17   34
CONECT   16   35
CONECT   17   18   36   37
CONECT   18   19   20   23
CONECT   19   38
CONECT   20   21   21   22
CONECT   22   39
CONECT   23   24   40   41
CONECT   24   25   42
CONECT   25   43
END

HMDB0030653
     RDKit          3D
Cryptochlorogenic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
   -0.1615    0.5439    2.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    0.4071    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.5894    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    0.4292    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.5886   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    0.3914   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.5331   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    0.8696   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    1.0093   -1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    1.0730    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    1.4126    1.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367    0.9239    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    0.0798    0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -0.0864    0.8118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7898    0.7851    0.0201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9351    1.0127    0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.1799   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -1.0800   -1.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6868   -2.0363   -1.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799   -0.7757   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -1.3696   -2.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649    0.1193   -0.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -1.6929    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -1.5525    0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4733   -2.1469   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.8476    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.1649   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    0.1297   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    0.3646   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938    1.2507   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    1.5519    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    1.0841    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.0864    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    1.8159   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    1.1689    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -0.0270   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    0.9482   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -1.6504   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -0.2591    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127   -2.7977    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -1.2586    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -2.1310    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.4966   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 12  5  1  0
 24 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  1
 15 34  1  6
 16 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  1
 25 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(3,4-Dihydroxycinnamoyl)quinic acid	ChEBI
4-Caffeoylquinic acid	ChEBI
4-O-(e)-Caffeoylquinic acid	ChEBI
4-O-Caffeoylquinic acid	ChEBI
4-(3,4-Dihydroxycinnamoyl)quinate	Generator
4-Caffeoylquinate	Generator
4-O-(e)-Caffeoylquinate	Generator
4-O-Caffeoylquinate	Generator
Cryptochlorogenate	Generator
Cryptochlorogenic acid	ChEBI
4-O-trans-Caffeoylquinate	Generator

Chemical Formula

C₁₆H₁₈O₉

Average Molecular Weight

354.3087

Monoisotopic Molecular Weight

354.095082174

IUPAC Name

(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid

Traditional Name

(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid

CAS Registry Number

905-99-7

SMILES

O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1

InChI Key

GYFFKZTYYAFCTR-JUHZACGLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Quinic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Fatty acid ester
Phenol
Fatty acyl
Hydroxy acid
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha-hydroxy acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

cinnamate ester (CHEBI:75491 )
cyclitol carboxylic acid (CHEBI:75491 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Feces (PMID: 27543620)
Urine (PMID: 32966057)

Cellular substructure

Extracellular (HMDB: HMDB0030653)
Cytoplasm (HMDB: HMDB0030653)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030653)

Source

Endogenous

Endogenous (HMDB: HMDB0030653)

Plant

Exogenous

Food

Food (HMDB: HMDB0030653)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)
Quince (FooDB: FOOD00069)
Asian pear (FooDB: FOOD00291)
Yali pear (FooDB: FOOD00899)

Drupe

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Strawberry (FooDB: FOOD00083)
Common grape (FooDB: FOOD00204)
Red raspberry (FooDB: FOOD00162)
Highbush blueberry (FooDB: FOOD00191)
Jostaberry (FooDB: FOOD00257)

Tropical fruit

Loquat (FooDB: FOOD00076)

Vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Garden tomato (var.) (FooDB: FOOD00173)

Root vegetable

Carrot (FooDB: FOOD00245)

Tuber

Potato (FooDB: FOOD00175)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)
Grape wine (FooDB: FOOD00612)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Leavened bread

Rye bread (FooDB: FOOD00809)

Cereals and cereal products (FooDB: FOOD00858)

Coffee and coffee product

Coffee

Coffee and coffee products (FooDB: FOOD00861)

Tea

Tea (FooDB: FOOD00038)
Black tea (FooDB: FOOD00907)
Green tea (FooDB: FOOD00908)

Exogenous (HMDB: HMDB0030653)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Hepatoprotective (HMDB: HMDB0030653)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182 - 184 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	404700 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.12 g/L	ALOGPS
logP	0.17	ALOGPS
logP	-0.27	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.23 m³·mol⁻¹	ChemAxon
Polarizability	34.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	172.779	30932474
DeepCCS	[M-H]-	170.383	30932474
DeepCCS	[M-2H]-	203.604	30932474
DeepCCS	[M+Na]+	178.691	30932474
AllCCS	[M+H]+	181.0	32859911
AllCCS	[M+H-H2O]+	178.1	32859911
AllCCS	[M+NH4]+	183.6	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	178.2	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	178.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cryptochlorogenic acid	O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O	5357.9	Standard polar	33892256
Cryptochlorogenic acid	O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O	3154.9	Standard non polar	33892256
Cryptochlorogenic acid	O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O	3369.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cryptochlorogenic acid,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3249.1	Semi standard non polar	33892256
Cryptochlorogenic acid,1TMS,isomer #2	C[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C1	3250.3	Semi standard non polar	33892256
Cryptochlorogenic acid,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3249.1	Semi standard non polar	33892256
Cryptochlorogenic acid,1TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)=CC=C1O	3215.5	Semi standard non polar	33892256
Cryptochlorogenic acid,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)C=C1O	3206.4	Semi standard non polar	33892256
Cryptochlorogenic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C1	3190.6	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3232.8	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	3143.3	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	3144.6	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	3163.1	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O)=CC=C1O	3122.4	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)C=C1O[Si](C)(C)C	3195.9	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O	3094.6	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	3143.3	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3237.7	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	3144.6	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	3163.1	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C1	3174.6	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O)C=C1O	3162.3	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O)=CC=C1O	3178.8	Semi standard non polar	33892256
Cryptochlorogenic acid,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3232.8	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	3128.7	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3141.3	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	3128.7	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O	3068.4	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O)=CC=C1O	3093.0	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	3121.1	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O)C=C1O[Si](C)(C)C	3152.7	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	3146.3	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	3043.8	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	3069.7	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3141.3	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3200.2	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O[Si](C)(C)C	3086.4	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	3121.1	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	3146.3	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	3091.9	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	3043.8	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	3069.7	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	3108.6	Semi standard non polar	33892256
Cryptochlorogenic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	3137.6	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	3105.0	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3153.1	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	3061.0	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	3080.0	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O[Si](C)(C)C	3093.2	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3158.0	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	3085.1	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	3061.0	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	3080.0	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	3126.8	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	3149.2	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3158.0	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)C=C1O	3049.1	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O	3068.7	Semi standard non polar	33892256
Cryptochlorogenic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	3085.1	Semi standard non polar	33892256
Cryptochlorogenic acid,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)C=C1O	3102.5	Semi standard non polar	33892256
Cryptochlorogenic acid,5TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O	3116.1	Semi standard non polar	33892256
Cryptochlorogenic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	3111.8	Semi standard non polar	33892256
Cryptochlorogenic acid,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3185.1	Semi standard non polar	33892256
Cryptochlorogenic acid,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3115.8	Semi standard non polar	33892256
Cryptochlorogenic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	3111.8	Semi standard non polar	33892256
Cryptochlorogenic acid,6TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3164.4	Semi standard non polar	33892256
Cryptochlorogenic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3492.5	Semi standard non polar	33892256
Cryptochlorogenic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C1	3507.1	Semi standard non polar	33892256
Cryptochlorogenic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3492.5	Semi standard non polar	33892256
Cryptochlorogenic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)=CC=C1O	3493.9	Semi standard non polar	33892256
Cryptochlorogenic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)C=C1O	3486.2	Semi standard non polar	33892256
Cryptochlorogenic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C1	3487.1	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3644.7	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3610.5	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3651.6	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3662.8	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)=CC=C1O	3646.0	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3709.7	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)C=C1O	3637.7	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3610.5	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3658.5	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3651.6	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3662.8	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C1	3635.4	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O)C=C1O	3681.1	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O)=CC=C1O	3693.2	Semi standard non polar	33892256
Cryptochlorogenic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3644.7	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3778.8	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3839.4	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3778.8	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)C=C1O	3822.8	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)=CC=C1O	3828.1	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3843.4	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3869.6	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3850.8	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3798.4	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3797.7	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3839.4	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3819.1	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3820.5	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3843.4	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3850.8	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3755.2	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3798.4	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3797.7	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3831.9	Semi standard non polar	33892256
Cryptochlorogenic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3844.4	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3931.7	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4012.6	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3981.9	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3984.5	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3999.6	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4025.9	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3982.6	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3981.9	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3984.5	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4025.2	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4030.5	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4025.9	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3964.2	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3964.0	Semi standard non polar	33892256
Cryptochlorogenic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	3982.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Cryptochlorogenic acid GC-MS (6 TMS)	splash10-0a4i-1798000000-4dd46c95bc0c59c9ca75	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cryptochlorogenic acid GC-MS (Non-derivatized)	splash10-0a4i-1798000000-4dd46c95bc0c59c9ca75	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptochlorogenic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002u-9823000000-7c2cbba3801b77cf9872	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptochlorogenic acid GC-MS (4 TMS) - 70eV, Positive	splash10-004i-8524089000-a6943a4218902cf3594e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptochlorogenic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptochlorogenic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cryptochlorogenic acid LC-ESI-qTof , Positive-QTOF	splash10-03di-0900000000-5102380fa7d54414c5eb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cryptochlorogenic acid LC-ESI-qTof , Negative-QTOF	splash10-007c-0900000000-c9ca94e205b1f98fc6f4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cryptochlorogenic acid 20V, Negative-QTOF	splash10-00fu-0910000000-1b593c8d67bb01bed131	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cryptochlorogenic acid 10V, Negative-QTOF	splash10-0fmi-0913000000-de26d4b9f40a73cbe42a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cryptochlorogenic acid 40V, Negative-QTOF	splash10-000i-0900000000-5dc06058803dd571b5b9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochlorogenic acid 10V, Positive-QTOF	splash10-0a4i-0819000000-01e465f6cf91bc1419d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochlorogenic acid 20V, Positive-QTOF	splash10-03du-0902000000-a582ea874eb4b3ef1f94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochlorogenic acid 40V, Positive-QTOF	splash10-056s-1900000000-98ce9f789a4b6e24f3eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochlorogenic acid 10V, Negative-QTOF	splash10-0zfu-0519000000-5573debfe730dd31c790	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochlorogenic acid 20V, Negative-QTOF	splash10-004l-0912000000-e45000711e3acbc89849	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochlorogenic acid 40V, Negative-QTOF	splash10-01r2-0900000000-7b38b7f078df24e2f1b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochlorogenic acid 10V, Positive-QTOF	splash10-0a4i-0109000000-310d54adbeb85a5ad0e1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochlorogenic acid 20V, Positive-QTOF	splash10-06rb-0924000000-611b2cdcafac098aaa42	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochlorogenic acid 40V, Positive-QTOF	splash10-02bs-3900000000-8486c072975657100424	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochlorogenic acid 10V, Negative-QTOF	splash10-0udi-0009000000-1939e813c156479f231e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochlorogenic acid 20V, Negative-QTOF	splash10-0f79-1925000000-c5a6aa0ecaf96e156858	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochlorogenic acid 40V, Negative-QTOF	splash10-0019-1911000000-82ec7f3173c87c97d3fc	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

FDB002561

KNApSAcK ID

C00053843

Chemspider ID

22912773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

75491

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821781

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 Cryptochlorogenic acid (HMDB0030653)

MOL for HMDB0030653 (Cryptochlorogenic acid)

3D MOL for HMDB0030653 (Cryptochlorogenic acid)

3D SDF for HMDB0030653 (Cryptochlorogenic acid)

3D-SDF for HMDB0030653 (Cryptochlorogenic acid)

PDB for HMDB0030653 (Cryptochlorogenic acid)

3D PDB for HMDB0030653 (Cryptochlorogenic acid)

SMILES for HMDB0030653 (Cryptochlorogenic acid)

INCHI for HMDB0030653 (Cryptochlorogenic acid)

Structure for HMDB0030653 (Cryptochlorogenic acid)

3D Structure for HMDB0030653 (Cryptochlorogenic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra