Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:50:51 UTC

Update Date

2021-09-23 18:50:52 UTC

HMDB ID

HMDB0302576

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Crocose

Description

Crocose, also known as D-altro-3-heptulose, is a member of the class of compounds known as heptoses. Heptoses are monosaccharides in which the sugar unit is a seven-carbon containing moeity. Crocose is soluble (in water) and a very weakly acidic compound (based on its pKa). Crocose can be found in saffron, which makes crocose a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513392D          

 18 17  0  0  1  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  1  0  0  0
 13  6  2  0  0  0  0
  7 14  1  6  0  0  0
  3 15  1  6  0  0  0
  4 16  1  1  0  0  0
  5 17  1  1  0  0  0
  7 18  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302576

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1

> <INCHI_KEY>
INYHXAFWZQXELF-FNKGTGPASA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.182

> <EXACT_MASS>
210.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.943444036301972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-3.7451776163333332

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.048423309925763

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.381484728362855

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974501181513843

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
43.599399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.414  -1.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.256  -1.897   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.746  -0.357   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.588  -0.357   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.413  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.921  -0.357   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0      -1.746  -3.437   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.588  -3.437   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0      -0.413  -1.127   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.921  -3.437   0.000  0.00  0.00           H+0
CONECT    1    3    8                                                       
CONECT    2    4    9                                                       
CONECT    3    1    5   10   15                                             
CONECT    4    2    6   11   16                                             
CONECT    5    3    7   12   17                                             
CONECT    6    4    7   13                                                  
CONECT    7    5    6   14   18                                             
CONECT    8    1                                                            
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    7                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0302576
HETATM    1  O1  UNL     1       1.712  -1.293  -1.785  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.298  -0.568  -0.876  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.065   0.638  -0.550  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.208   0.705  -1.379  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.611   0.460   0.868  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.421   1.511   1.248  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.050  -0.979  -0.179  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.394  -2.201  -0.741  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.997   0.052  -0.451  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.641   1.260   0.079  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.386  -0.392  -0.069  1.00  0.00           C  
HETATM   12  O6  UNL     1      -3.285   0.551  -0.522  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.524  -0.678   1.401  1.00  0.00           C  
HETATM   14  O7  UNL     1      -2.331   0.412   2.208  1.00  0.00           O  
HETATM   15  H1  UNL     1       1.518   1.592  -0.653  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.969   1.153  -2.234  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.748   0.440   1.555  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.136  -0.517   0.894  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.372   1.288   1.300  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.226  -1.136   0.912  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.363  -2.854  -0.766  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.022   0.185  -1.573  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.224   1.964  -0.327  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.589  -1.336  -0.615  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.890   1.149  -1.186  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.863  -1.492   1.721  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.570  -1.051   1.551  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.980   1.135   2.021  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    5   15
CONECT    4   16
CONECT    5    6   17   18
CONECT    6   19
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   13   24
CONECT   12   25
CONECT   13   14   26   27
CONECT   14   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
D-Altro-3-heptulose	Kegg

Chemical Formula

C₇H₁₄O₇

Average Molecular Weight

210.182

Monoisotopic Molecular Weight

210.073952791

IUPAC Name

(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one

Traditional Name

(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO

InChI Identifier

InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1

InChI Key

INYHXAFWZQXELF-FNKGTGPASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heptoses. These are monosaccharides in which the sugar unit is a seven-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Heptoses

Alternative Parents

Substituents

Heptose monosaccharide
Beta-hydroxy ketone
Acyloin
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Saffron (FooDB: FOOD00063)

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	-2.5	ALOGPS
logP	-3.7	ChemAxon
logS	-0.01	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	43.6 m³·mol⁻¹	ChemAxon
Polarizability	18.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	146.058	32859911
AllCCS	[M+H-H2O]+	142.43	32859911
AllCCS	[M+Na]+	150.399	32859911
AllCCS	[M+NH4]+	149.429	32859911
AllCCS	[M-H]-	138.351	32859911
AllCCS	[M+Na-2H]-	139.16	32859911
AllCCS	[M+HCOO]-	140.134	32859911
DeepCCS	[M+H]+	149.374	30932474
DeepCCS	[M-H]-	147.127	30932474
DeepCCS	[M-2H]-	181.481	30932474
DeepCCS	[M+Na]+	155.649	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Crocose,7TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2158.7	Semi standard non polar	33892256
Crocose,7TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2190.5	Standard non polar	33892256
Crocose,7TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2182.8	Standard polar	33892256
Crocose,7TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2203.3	Semi standard non polar	33892256
Crocose,7TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2180.4	Standard non polar	33892256
Crocose,7TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2183.1	Standard polar	33892256
Crocose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2646.9	Semi standard non polar	33892256
Crocose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2528.6	Standard non polar	33892256
Crocose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2803.5	Standard polar	33892256
Crocose,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O)CO	2667.0	Semi standard non polar	33892256
Crocose,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O)CO	2517.8	Standard non polar	33892256
Crocose,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O)CO	2797.7	Standard polar	33892256
Crocose,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2952.1	Semi standard non polar	33892256
Crocose,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2729.8	Standard non polar	33892256
Crocose,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2702.7	Standard polar	33892256
Crocose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2943.3	Semi standard non polar	33892256
Crocose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2734.6	Standard non polar	33892256
Crocose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2697.3	Standard polar	33892256
Crocose,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2966.7	Semi standard non polar	33892256
Crocose,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2705.0	Standard non polar	33892256
Crocose,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2763.1	Standard polar	33892256
Crocose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2887.4	Semi standard non polar	33892256
Crocose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2691.7	Standard non polar	33892256
Crocose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2821.2	Standard polar	33892256
Crocose,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O)CO	2882.3	Semi standard non polar	33892256
Crocose,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O)CO	2710.2	Standard non polar	33892256
Crocose,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O)CO	2723.4	Standard polar	33892256
Crocose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2927.3	Semi standard non polar	33892256
Crocose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2704.3	Standard non polar	33892256
Crocose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2826.0	Standard polar	33892256
Crocose,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3127.2	Semi standard non polar	33892256
Crocose,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2920.5	Standard non polar	33892256
Crocose,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2685.9	Standard polar	33892256
Crocose,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3141.4	Semi standard non polar	33892256
Crocose,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2879.6	Standard non polar	33892256
Crocose,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2740.2	Standard polar	33892256
Crocose,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	3114.8	Semi standard non polar	33892256
Crocose,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2881.3	Standard non polar	33892256
Crocose,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2771.8	Standard polar	33892256
Crocose,5TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)CO	3157.8	Semi standard non polar	33892256
Crocose,5TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)CO	2905.1	Standard non polar	33892256
Crocose,5TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)CO	2766.9	Standard polar	33892256
Crocose,5TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)CO	3124.8	Semi standard non polar	33892256
Crocose,5TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2890.7	Standard non polar	33892256
Crocose,5TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2769.9	Standard polar	33892256
Crocose,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	3146.4	Semi standard non polar	33892256
Crocose,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2883.0	Standard non polar	33892256
Crocose,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2773.6	Standard polar	33892256
Crocose,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3125.4	Semi standard non polar	33892256
Crocose,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2938.6	Standard non polar	33892256
Crocose,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2715.5	Standard polar	33892256
Crocose,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3143.2	Semi standard non polar	33892256
Crocose,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2895.3	Standard non polar	33892256
Crocose,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2760.4	Standard polar	33892256
Crocose,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3176.1	Semi standard non polar	33892256
Crocose,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2898.9	Standard non polar	33892256
Crocose,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2763.3	Standard polar	33892256
Crocose,6TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	3351.5	Semi standard non polar	33892256
Crocose,6TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	3075.0	Standard non polar	33892256
Crocose,6TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2810.9	Standard polar	33892256
Crocose,6TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3338.6	Semi standard non polar	33892256
Crocose,6TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3092.0	Standard non polar	33892256
Crocose,6TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2809.1	Standard polar	33892256
Crocose,6TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3331.0	Semi standard non polar	33892256
Crocose,6TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3087.5	Standard non polar	33892256
Crocose,6TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2808.8	Standard polar	33892256
Crocose,6TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3364.4	Semi standard non polar	33892256
Crocose,6TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3078.7	Standard non polar	33892256
Crocose,6TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2809.8	Standard polar	33892256
Crocose,6TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	3333.9	Semi standard non polar	33892256
Crocose,6TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	3095.7	Standard non polar	33892256
Crocose,6TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	2823.1	Standard polar	33892256
Crocose,6TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	3359.6	Semi standard non polar	33892256
Crocose,6TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	3087.0	Standard non polar	33892256
Crocose,6TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	2824.0	Standard polar	33892256
Crocose,6TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3333.7	Semi standard non polar	33892256
Crocose,6TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3100.4	Standard non polar	33892256
Crocose,6TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2830.8	Standard polar	33892256
Crocose,6TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3359.3	Semi standard non polar	33892256
Crocose,6TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3093.8	Standard non polar	33892256
Crocose,6TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2833.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocose 10V, Positive-QTOF	splash10-03di-4890000000-2a3602d5732a6f2e2097	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocose 20V, Positive-QTOF	splash10-03di-9400000000-fffa4db3fb703f644d3b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocose 40V, Positive-QTOF	splash10-03di-9100000000-f39d62ce34388a7272a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocose 10V, Negative-QTOF	splash10-0ap1-9720000000-659aa13a91098d0db6e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocose 20V, Negative-QTOF	splash10-0ap0-9400000000-0d8c57c2e99b3fb40327	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocose 40V, Negative-QTOF	splash10-0a4i-9100000000-f32df7dabd5e7bc51bc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocose 10V, Positive-QTOF	splash10-022c-8940000000-ea1cbae5f75d3d5cc00d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocose 20V, Positive-QTOF	splash10-0229-9100000000-2e3841beb9b6e6233747	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocose 40V, Positive-QTOF	splash10-0229-9100000000-2a84185121fc7ac872f4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocose 10V, Negative-QTOF	splash10-0udi-2900000000-d3264a7ba883ef5c52ba	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocose 20V, Negative-QTOF	splash10-0a4i-9000000000-5996d356b5567178481e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crocose 40V, Negative-QTOF	splash10-0a4i-9000000000-0b4642679321a7ee3439	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

FDB005249

KNApSAcK ID

Not Available

Chemspider ID

167386

KEGG Compound ID

C19612

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

192877

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 Crocose (HMDB0302576)

MOL for HMDB0302576 (Crocose)

3D MOL for HMDB0302576 (Crocose)

3D SDF for HMDB0302576 (Crocose)

3D-SDF for HMDB0302576 (Crocose)

PDB for HMDB0302576 (Crocose)

3D PDB for HMDB0302576 (Crocose)

SMILES for HMDB0302576 (Crocose)

INCHI for HMDB0302576 (Crocose)

Structure for HMDB0302576 (Crocose)

3D Structure for HMDB0302576 (Crocose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra