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 21:16:20 UTC

Update Date

2021-09-23 21:16:21 UTC

HMDB ID

HMDB0302864

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Proazulene

Description

Proazulene, also known as matricine, is a member of the class of compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Thus, proazulene is considered to be an isoprenoid lipid molecule. Proazulene is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Proazulene can be found in anise, which makes proazulene a potential biomarker for the consumption of this food product. Chamazulene, a blue-violet derivative of azulene, found in a variety of plants including in chamomile (Matricaria chamomilla), wormwood (Artemisia absinthium) and yarrow (Achillea millefolium) is biosynthesized from matricin .

Structure

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


  Mrv1533007131513472D          

 27 29  0  0  1  0            999 V2000
    3.6754   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    1.4145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0217   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.3203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3602    1.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6996    1.7696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8746    1.7696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6248    2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    2.4581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7897   -1.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    2.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    3.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    2.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    0.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    1.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    2.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    1.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  6  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17  4  1  1  0  0  0
 17  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 19 16  2  0  0  0  0
 17 20  1  6  0  0  0
 21 10  1  0  0  0  0
 12 21  1  1  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
  9 23  1  1  0  0  0
 12 24  1  1  0  0  0
 13 25  1  6  0  0  0
 14 26  1  6  0  0  0
 15 27  1  1  0  0  0
M  END

HMDB0302864
     RDKit          3D
Proazulene
 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.0846   -0.5799    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -0.6658    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283   -0.8863    1.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -0.5086   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -0.5791   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6777   -1.7082   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -1.6138   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -2.8155   -1.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -0.7650   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -0.8767   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -0.1717   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.4560    0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0221   -0.5269    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    1.6954    0.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.5402   -0.2027 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5795    0.7963    0.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6669    2.1394    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    2.6869    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    3.7095    1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    1.8646    0.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0379    2.7818   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    0.7642   -0.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4531    0.4571    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3062   -1.0992   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603   -1.1185    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.7813    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.8875   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -2.6916   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -2.5975   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -3.0409   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -3.7017   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -1.4735   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -0.1036   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -0.6239    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -0.2054    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -1.5079    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    1.5630    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    1.3908   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.1614    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    1.5239    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    3.6552   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    2.2690   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    3.1471   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    0.9285   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22  5  1  0
 15  9  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  1
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  6
 16 39  1  1
 20 40  1  1
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  6
M  END


  Mrv1533007131513472D          

 27 29  0  0  1  0            999 V2000
    3.6754   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    1.4145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0217   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.3203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3602    1.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6996    1.7696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8746    1.7696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6248    2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    2.4581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7897   -1.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    2.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    3.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    2.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    0.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    1.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    2.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    1.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  6  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17  4  1  1  0  0  0
 17  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 19 16  2  0  0  0  0
 17 20  1  6  0  0  0
 21 10  1  0  0  0  0
 12 21  1  1  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
  9 23  1  1  0  0  0
 12 24  1  1  0  0  0
 13 25  1  6  0  0  0
 14 26  1  6  0  0  0
 15 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302864

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C)C(=O)O[C@]2([H])[C@]3([H])C(C=C[C@@]3(C)O)=C(C)C[C@]([H])(OC(C)=O)[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1

> <INCHI_KEY>
SYTRJRUSWMMZLV-VQGWEXQJSA-N

> <FORMULA>
C17H22O5

> <MOLECULAR_WEIGHT>
306.358

> <EXACT_MASS>
306.146723808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31262489902722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aR,4S,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.7180000146666667

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.235042785360864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1333922856831586

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
80.54149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
matricin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302864
     RDKit          3D
Proazulene
 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.0846   -0.5799    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -0.6658    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283   -0.8863    1.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -0.5086   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -0.5791   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6777   -1.7082   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -1.6138   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -2.8155   -1.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -0.7650   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -0.8767   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -0.1717   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.4560    0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0221   -0.5269    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    1.6954    0.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.5402   -0.2027 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5795    0.7963    0.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6669    2.1394    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    2.6869    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    3.7095    1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    1.8646    0.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0379    2.7818   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    0.7642   -0.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4531    0.4571    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3062   -1.0992   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603   -1.1185    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.7813    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.8875   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -2.6916   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -2.5975   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -3.0409   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -3.7017   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -1.4735   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -0.1036   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -0.6239    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -0.2054    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -1.5079    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    1.5630    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    1.3908   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.1614    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    1.5239    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    3.6552   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    2.2690   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    3.1471   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    0.9285   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22  5  1  0
 15  9  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  1
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  6
 16 39  1  1
 20 40  1  1
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  6
M  END

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       6.861  -0.362   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.188   1.792   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.703  -2.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.521   5.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.441   2.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.372   4.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.269  -0.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.657   0.598   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.097   2.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.907  -1.885   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.999   2.099   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.882   0.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.539   2.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.039   3.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.499   3.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.166   4.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.888   4.589   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.341  -2.448   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.038   5.139   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.450   6.022   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.678  -0.362   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.651   4.589   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       1.270   1.110   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.086   1.558   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.129   3.584   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.309   4.659   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.167   1.916   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   17                                                            
CONECT    5    6   11                                                       
CONECT    6    5   17                                                       
CONECT    7    8   12                                                       
CONECT    8    1    7   11                                                  
CONECT    9    2   13   16   23                                             
CONECT   10    3   18   21                                                  
CONECT   11    5    8   14                                                  
CONECT   12    7   13   21   24                                             
CONECT   13    9   12   15   25                                             
CONECT   14   11   15   17   26                                             
CONECT   15   13   14   22   27                                             
CONECT   16    9   19   22                                                  
CONECT   17    4    6   14   20                                             
CONECT   18   10                                                            
CONECT   19   16                                                            
CONECT   20   17                                                            
CONECT   21   10   12                                                       
CONECT   22   15   16                                                       
CONECT   23    9                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0302864
HETATM    1  C1  UNL     1      -5.085  -0.580   0.621  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.619  -0.666   0.855  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.128  -0.886   1.998  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.707  -0.509  -0.169  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.300  -0.579  -0.011  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.678  -1.708  -0.728  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.733  -1.614  -1.086  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.196  -2.815  -1.877  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.722  -0.765  -0.910  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.108  -0.877  -1.375  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.900  -0.172  -0.575  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.068   0.456   0.482  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.022  -0.527   1.640  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.548   1.695   0.880  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.737   0.540  -0.203  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.580   0.796   0.666  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.667   2.139   1.136  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.601   2.687   1.173  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.905   3.710   1.821  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.497   1.865   0.332  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.038   2.782  -0.759  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.650   0.764  -0.251  1.00  0.00           C  
HETATM   23  H1  UNL     1      -5.453   0.457   0.561  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.306  -1.099  -0.338  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.660  -1.119   1.401  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.161  -0.781   1.096  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.255  -1.888  -1.681  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.820  -2.692  -0.180  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.187  -2.598  -2.963  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.248  -3.041  -1.601  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.598  -3.702  -1.652  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.377  -1.473  -2.258  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.967  -0.104  -0.720  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.054  -0.624   2.021  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.378  -0.205   2.458  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.701  -1.508   1.213  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.063   1.563   1.710  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.837   1.391  -0.943  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.470   0.161   1.539  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.328   1.524   0.946  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.486   3.655  -0.235  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.852   2.269  -1.308  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.243   3.147  -1.422  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.385   0.929  -1.300  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   22   26
CONECT    6    7   27   28
CONECT    7    8    9    9
CONECT    8   29   30   31
CONECT    9   10   15
CONECT   10   11   11   32
CONECT   11   12   33
CONECT   12   13   14   15
CONECT   13   34   35   36
CONECT   14   37
CONECT   15   16   38
CONECT   16   17   22   39
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   22   40
CONECT   21   41   42   43
CONECT   22   44
END

HMDB0302864
     RDKit          3D
Proazulene
 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.0846   -0.5799    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -0.6658    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283   -0.8863    1.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -0.5086   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -0.5791   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6777   -1.7082   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -1.6138   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -2.8155   -1.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -0.7650   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -0.8767   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -0.1717   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.4560    0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0221   -0.5269    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    1.6954    0.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.5402   -0.2027 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5795    0.7963    0.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6669    2.1394    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    2.6869    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    3.7095    1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    1.8646    0.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0379    2.7818   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    0.7642   -0.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4531    0.4571    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3062   -1.0992   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603   -1.1185    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.7813    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.8875   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -2.6916   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -2.5975   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -3.0409   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -3.7017   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -1.4735   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -0.1036   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -0.6239    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -0.2054    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -1.5079    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    1.5630    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    1.3908   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.1614    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    1.5239    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    3.6552   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    2.2690   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    3.1471   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    0.9285   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22  5  1  0
 15  9  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  1
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  6
 16 39  1  1
 20 40  1  1
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Matricine	MeSH

Chemical Formula

C₁₇H₂₂O₅

Average Molecular Weight

306.358

Monoisotopic Molecular Weight

306.146723808

IUPAC Name

(3S,3aR,4S,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate

Traditional Name

matricin

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)C(=O)O[C@]2([H])[C@]3([H])C(C=C[C@@]3(C)O)=C(C)C[C@]([H])(OC(C)=O)[C@@]12[H]

InChI Identifier

InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1

InChI Key

SYTRJRUSWMMZLV-VQGWEXQJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

sesquiterpene lactone (CHEBI:6699 )
Guaiane sesquiterpenoids (C09499 )
Sesquiterpenoids (C15) (C09499 )
Guaiane sesquiterpenoids (LMPR0103410003 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302864)

Food

Herb and spice

Herb

Anise (FooDB: FOOD00137)

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	1.84	ALOGPS
logP	0.72	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	14.24	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	80.54 m³·mol⁻¹	ChemAxon
Polarizability	32.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
AllCCS	[M+H]+	171.305	32859911
AllCCS	[M+H-H2O]+	168.209	32859911
AllCCS	[M+Na]+	174.991	32859911
AllCCS	[M+NH4]+	174.169	32859911
AllCCS	[M-H]-	176.202	32859911
AllCCS	[M+Na-2H]-	176.208	32859911
AllCCS	[M+HCOO]-	176.341	32859911
DeepCCS	[M-2H]-	205.6	30932474
DeepCCS	[M+Na]+	179.959	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.7026 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2249.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	215.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	142.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	422.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	513.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	962.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	397.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1186.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	264.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	27.7 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proazulene 10V, Positive-QTOF	splash10-052r-0092000000-c32cc1287a034b6e5db2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proazulene 20V, Positive-QTOF	splash10-014s-1390000000-0b9da7cd88a6f9e73a15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proazulene 40V, Positive-QTOF	splash10-01r2-2690000000-c6d6734ac18e662c8841	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proazulene 10V, Negative-QTOF	splash10-0bt9-1096000000-71fbf65a74d14def241a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proazulene 20V, Negative-QTOF	splash10-0bta-2091000000-3927878b52c3ea79c29a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proazulene 40V, Negative-QTOF	splash10-052u-9760000000-1f4c46abbecf2611552e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proazulene 10V, Positive-QTOF	splash10-0002-0090000000-cad28caa46734f0d543d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proazulene 20V, Positive-QTOF	splash10-004j-0090000000-8ea33f139e18a7766ddc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proazulene 40V, Positive-QTOF	splash10-000f-7960000000-75a47a79a386351ec33a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proazulene 10V, Negative-QTOF	splash10-0a4i-4039000000-8af4fae6f4ea04d446d2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proazulene 20V, Negative-QTOF	splash10-0a4i-9010000000-83c235754eddd3bf9915	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proazulene 40V, Negative-QTOF	splash10-052f-9000000000-9a2b148e582e57f23abd	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92265

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856191

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Proazulene (HMDB0302864)

MOL for HMDB0302864 (Proazulene)

3D MOL for HMDB0302864 (Proazulene)

3D SDF for HMDB0302864 (Proazulene)

3D-SDF for HMDB0302864 (Proazulene)

PDB for HMDB0302864 (Proazulene)

3D PDB for HMDB0302864 (Proazulene)

SMILES for HMDB0302864 (Proazulene)

INCHI for HMDB0302864 (Proazulene)

Structure for HMDB0302864 (Proazulene)

3D Structure for HMDB0302864 (Proazulene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra