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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:48:40 UTC

Update Date

2022-03-07 02:56:11 UTC

HMDB ID

HMDB0039380

Secondary Accession Numbers

HMDB39380

Metabolite Identification

Common Name

Armillarin

Description

Armillarin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Armillarin has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make armillarin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Armillarin.

Structure

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

  Mrv0541 05061311042D          

 30 33  0  0  0  0            999 V2000
   -1.4606    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23  4  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  2  0  0  0  0
 26 18  1  0  0  0  0
 27 21  2  0  0  0  0
 28 24  1  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 30 19  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0039380
     RDKit          3D
Armillarin
 60 63  0  0  0  0  0  0  0  0999 V2000
    8.4775   -1.3094    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091   -1.9289    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271   -1.2076    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.1294    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.8374    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    2.3034   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    0.2068    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    0.9491    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    2.1901   -0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.3095    0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.1129    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.9060    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    1.1857   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    2.6416   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.3683   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    0.8065    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3002   -0.4373    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -0.1782   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565   -0.7591    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -1.5988    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -1.0224    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -1.6320   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.9127   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.7214   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -2.9665   -1.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    0.5604   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.1001   -2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -1.1603    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -1.8266    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -1.9017    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5982   -0.4887    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553   -0.8934   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -2.0887    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    0.6270    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    2.6327   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    2.8437    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    2.6280   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    2.1881   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -0.1092    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    1.6811    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    3.0544   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    2.8534   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    3.2564    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    0.1747   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9374    1.6746    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099    0.9928    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -1.1479   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894    0.3418   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0437    0.5109   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2893    0.1314    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8913   -1.3445    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -1.4456    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907   -2.4982    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -1.7867   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -0.9197    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -2.7279   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.1839   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    1.7668   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -2.8085    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -2.9594    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 28 30  2  0
 30  3  1  0
 26 11  1  0
 26 13  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
M  END

  Mrv0541 05061311042D          

 30 33  0  0  0  0            999 V2000
   -1.4606    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23  4  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  2  0  0  0  0
 26 18  1  0  0  0  0
 27 21  2  0  0  0  0
 28 24  1  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 30 19  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039380

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O6/c1-13-6-16(29-5)8-18(26)20(13)21(27)30-19-11-23(4)17-10-22(2,3)9-14(17)7-15(12-25)24(19,23)28/h6-8,12,14,17,19,26,28H,9-11H2,1-5H3

> <INCHI_KEY>
ISKWRTCZWOXOOF-UHFFFAOYSA-N

> <FORMULA>
C24H30O6

> <MOLECULAR_WEIGHT>
414.4914

> <EXACT_MASS>
414.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31187819442127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.253423271666666

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.797799551113524

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.762775387266155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.762219142737824

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
112.52909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039380
     RDKit          3D
Armillarin
 60 63  0  0  0  0  0  0  0  0999 V2000
    8.4775   -1.3094    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091   -1.9289    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271   -1.2076    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.1294    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.8374    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    2.3034   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    0.2068    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    0.9491    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    2.1901   -0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.3095    0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.1129    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.9060    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    1.1857   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    2.6416   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.3683   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    0.8065    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3002   -0.4373    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -0.1782   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565   -0.7591    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -1.5988    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -1.0224    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -1.6320   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.9127   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.7214   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -2.9665   -1.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    0.5604   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.1001   -2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -1.1603    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -1.8266    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -1.9017    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5982   -0.4887    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553   -0.8934   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -2.0887    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    0.6270    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    2.6327   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    2.8437    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    2.6280   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    2.1881   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -0.1092    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    1.6811    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    3.0544   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    2.8534   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    3.2564    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    0.1747   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9374    1.6746    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099    0.9928    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -1.1479   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894    0.3418   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0437    0.5109   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2893    0.1314    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8913   -1.3445    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -1.4456    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907   -2.4982    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -1.7867   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -0.9197    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -2.7279   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.1839   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    1.7668   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -2.8085    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -2.9594    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 28 30  2  0
 30  3  1  0
 26 11  1  0
 26 13  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.726   2.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.934   2.828   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.971   4.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.901   4.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.684   0.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.681   0.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.887   0.112   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.087  -1.623   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.223   1.680   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.058   3.882   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.143   3.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.529  -1.135   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.180   1.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.706   1.416   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.348   0.169   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.135  -0.494   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.986   2.777   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.586  -1.280   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.324   2.349   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.132   0.192   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.631   0.535   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.441   3.204   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.447   2.834   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.628   1.530   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.249  -2.497   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.538  -2.409   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.417  -0.594   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.499   0.483   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.636  -0.837   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.177   2.006   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   29                                                            
CONECT    6   13   16                                                       
CONECT    7   14   15                                                       
CONECT    8   16   18                                                       
CONECT    9   14   22                                                       
CONECT   10   17   22                                                       
CONECT   11   19   23                                                       
CONECT   12   15   25                                                       
CONECT   13    1    6   20                                                  
CONECT   14    7    9   17                                                  
CONECT   15    7   12   24                                                  
CONECT   16    6    8   29                                                  
CONECT   17   10   14   23                                                  
CONECT   18    8   20   26                                                  
CONECT   19   11   24   30                                                  
CONECT   20   13   18   21                                                  
CONECT   21   20   27   30                                                  
CONECT   22    2    3    9   10                                             
CONECT   23    4   11   17   24                                             
CONECT   24   15   19   23   28                                             
CONECT   25   12                                                            
CONECT   26   18                                                            
CONECT   27   21                                                            
CONECT   28   24                                                            
CONECT   29    5   16                                                       
CONECT   30   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0039380
HETATM    1  C1  UNL     1       8.478  -1.309   0.494  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.209  -1.929   0.585  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.027  -1.208   0.454  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.099   0.129   0.233  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.893   0.837   0.104  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.014   2.303  -0.138  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.686   0.207   0.197  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.456   0.949   0.057  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.489   2.190  -0.148  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.196   0.309   0.145  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.075   1.113   0.001  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.005   0.906   1.075  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.988   1.186  -0.039  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.216   2.642  -0.195  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.208   0.368  -0.098  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.404   0.807   0.650  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.300  -0.437   0.553  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.267  -0.178  -0.570  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.956  -0.759   1.855  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.367  -1.599   0.206  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.003  -1.022   0.521  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.899  -1.632  -0.227  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.986  -0.913  -0.886  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.033  -1.721  -1.569  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.080  -2.967  -1.563  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.964   0.560  -0.955  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.890   1.100  -2.227  1.00  0.00           O  
HETATM   28  C23 UNL     1       3.675  -1.160   0.425  1.00  0.00           C  
HETATM   29  O6  UNL     1       2.484  -1.827   0.525  1.00  0.00           O  
HETATM   30  C24 UNL     1       4.842  -1.902   0.559  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.598  -0.489   1.221  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.655  -0.893  -0.526  1.00  0.00           H  
HETATM   33  H3  UNL     1       9.228  -2.089   0.740  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.047   0.627   0.159  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.536   2.633  -1.076  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.517   2.844   0.694  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.081   2.628  -0.089  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.308   2.188  -0.163  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.973  -0.109   1.464  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.967   1.681   1.870  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.933   3.054  -1.176  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.297   2.853  -0.047  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.693   3.256   0.589  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.493   0.175  -1.152  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.937   1.675   0.247  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.210   0.993   1.722  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.643  -1.148  -0.927  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.689   0.342  -1.374  1.00  0.00           H  
HETATM   49  H19 UNL     1      -7.044   0.511  -0.211  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.289   0.131   2.422  1.00  0.00           H  
HETATM   51  H21 UNL     1      -6.891  -1.344   1.611  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.320  -1.446   2.459  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.591  -2.498   0.810  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.393  -1.787  -0.888  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.830  -0.920   1.605  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.862  -2.728  -0.218  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.789  -1.184  -2.113  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.184   1.767  -2.347  1.00  0.00           H  
HETATM   59  H29 UNL     1       2.421  -2.809   0.688  1.00  0.00           H  
HETATM   60  H30 UNL     1       4.779  -2.959   0.734  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   34
CONECT    5    6    7    7
CONECT    6   35   36   37
CONECT    7    8   28
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   26   38
CONECT   12   13   39   40
CONECT   13   14   15   26
CONECT   14   41   42   43
CONECT   15   16   21   44
CONECT   16   17   45   46
CONECT   17   18   19   20
CONECT   18   47   48   49
CONECT   19   50   51   52
CONECT   20   21   53   54
CONECT   21   22   55
CONECT   22   23   23   56
CONECT   23   24   26
CONECT   24   25   25   57
CONECT   26   27
CONECT   27   58
CONECT   28   29   30   30
CONECT   29   59
CONECT   30   60
END

HMDB0039380
     RDKit          3D
Armillarin
 60 63  0  0  0  0  0  0  0  0999 V2000
    8.4775   -1.3094    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091   -1.9289    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271   -1.2076    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.1294    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.8374    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    2.3034   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    0.2068    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    0.9491    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    2.1901   -0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.3095    0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.1129    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.9060    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    1.1857   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    2.6416   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.3683   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    0.8065    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3002   -0.4373    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -0.1782   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565   -0.7591    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -1.5988    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -1.0224    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -1.6320   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.9127   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.7214   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -2.9665   -1.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    0.5604   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.1001   -2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -1.1603    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -1.8266    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -1.9017    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5982   -0.4887    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553   -0.8934   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -2.0887    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    0.6270    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    2.6327   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    2.8437    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    2.6280   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    2.1881   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -0.1092    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    1.6811    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    3.0544   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    2.8534   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    3.2564    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    0.1747   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9374    1.6746    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099    0.9928    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -1.1479   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894    0.3418   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0437    0.5109   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2893    0.1314    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8913   -1.3445    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -1.4456    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907   -2.4982    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -1.7867   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -0.9197    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -2.7279   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.1839   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    1.7668   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -2.8085    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -2.9594    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
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 26 27  1  0
  7 28  1  0
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 30  3  1  0
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 26 13  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
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 12 40  1  0
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 15 44  1  0
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 18 47  1  0
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 19 52  1  0
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 20 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoic acid	HMDB

Chemical Formula

C₂₄H₃₀O₆

Average Molecular Weight

414.4914

Monoisotopic Molecular Weight

414.204238692

IUPAC Name

3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate

Traditional Name

3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate

CAS Registry Number

83329-14-0

SMILES

COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(C)=C1

InChI Identifier

InChI=1S/C24H30O6/c1-13-6-16(29-5)8-18(26)20(13)21(27)30-19-11-23(4)17-10-22(2,3)9-14(17)7-15(12-25)24(19,23)28/h6-8,12,14,17,19,26,28H,9-11H2,1-5H3

InChI Key

ISKWRTCZWOXOOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Ketone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Primary alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039380)

Source

Endogenous

Endogenous (HMDB: HMDB0039380)

Plant

Plant (HMDB: HMDB0039380)

Animal

Animal (HMDB: HMDB0039380)

Exogenous

Food

Food (HMDB: HMDB0039380)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0039380)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039380)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039380)

Lipid metabolism pathway (HMDB: HMDB0039380)

Cellular process

Cell signaling (HMDB: HMDB0039380)

Biochemical process

Lipid transport (HMDB: HMDB0039380)

Role

Biological role

Energy source (HMDB: HMDB0039380)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039380)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	122 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.77 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	0.0061 g/L	ALOGPS
logP	3.79	ALOGPS
logP	4.25	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.53 m³·mol⁻¹	ChemAxon
Polarizability	45.31 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	197.855	31661259
DarkChem	[M-H]-	195.846	31661259
DeepCCS	[M-2H]-	236.366	30932474
DeepCCS	[M+Na]+	211.562	30932474
AllCCS	[M+H]+	200.7	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	202.7	32859911
AllCCS	[M+Na]+	203.3	32859911
AllCCS	[M-H]-	202.0	32859911
AllCCS	[M+Na-2H]-	202.6	32859911
AllCCS	[M+HCOO]-	203.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Armillarin	COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(C)=C1	4273.7	Standard polar	33892256
Armillarin	COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(C)=C1	3005.9	Standard non polar	33892256
Armillarin	COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(C)=C1	3047.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Armillarin,1TMS,isomer #1	COC1=CC(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(O[Si](C)(C)C)=C1	3280.7	Semi standard non polar	33892256
Armillarin,1TMS,isomer #2	COC1=CC(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O[Si](C)(C)C)C(O)=C1	3262.0	Semi standard non polar	33892256
Armillarin,2TMS,isomer #1	COC1=CC(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3252.4	Semi standard non polar	33892256
Armillarin,1TBDMS,isomer #1	COC1=CC(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(O[Si](C)(C)C(C)(C)C)=C1	3507.6	Semi standard non polar	33892256
Armillarin,1TBDMS,isomer #2	COC1=CC(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O)=C1	3512.0	Semi standard non polar	33892256
Armillarin,2TBDMS,isomer #1	COC1=CC(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3685.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Armillarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-3791000000-aec26e5ab876c681e78d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillarin GC-MS (2 TMS) - 70eV, Positive	splash10-004i-3090010000-c994905f53eda7a3d0f3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillarin 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillarin 10V, Positive-QTOF	splash10-014i-0565900000-c7e0f1f6f05ff007b911	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillarin 20V, Positive-QTOF	splash10-014i-1942100000-ca843d73396073281378	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillarin 40V, Positive-QTOF	splash10-015a-2921000000-60cf104e76edd8254de8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillarin 10V, Negative-QTOF	splash10-03di-0421900000-82ea37243e5c25f7a60d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillarin 20V, Negative-QTOF	splash10-03ej-0953300000-aa36cd540b15226d19c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillarin 40V, Negative-QTOF	splash10-052s-2930000000-d3b940dc33b1df7954a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillarin 10V, Negative-QTOF	splash10-03di-0212900000-fa8fcfb3709af612b6ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillarin 20V, Negative-QTOF	splash10-01q0-0973300000-6de0c839db68301ba882	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillarin 40V, Negative-QTOF	splash10-014j-4659100000-cdaa7b7458ca43ab2871	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillarin 10V, Positive-QTOF	splash10-014i-0492800000-f2f012b3f061041521fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillarin 20V, Positive-QTOF	splash10-014r-4967200000-6dd4ca15b5418fbf11f2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillarin 40V, Positive-QTOF	splash10-015i-2900000000-54fd06689fca4b82757f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB018945

KNApSAcK ID

C00054964

Chemspider ID

26502956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462326

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1876731

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Armillarin (HMDB0039380)

MOL for HMDB0039380 (Armillarin)

3D MOL for HMDB0039380 (Armillarin)

3D SDF for HMDB0039380 (Armillarin)

3D-SDF for HMDB0039380 (Armillarin)

PDB for HMDB0039380 (Armillarin)

3D PDB for HMDB0039380 (Armillarin)

SMILES for HMDB0039380 (Armillarin)

INCHI for HMDB0039380 (Armillarin)

Structure for HMDB0039380 (Armillarin)

3D Structure for HMDB0039380 (Armillarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra