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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:48:06 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035779

Secondary Accession Numbers

HMDB35779

Metabolite Identification

Common Name

Armillane

Description

Armillane belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Armillane.

Structure

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

  Mrv0541 05061308422D          

 30 33  0  0  0  0            999 V2000
   -2.8239    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -0.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -0.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    1.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    0.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 10  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 29 23  1  0  0  0  0
 30 18  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

HMDB0035779
     RDKit          3D
Armillane
 62 65  0  0  0  0  0  0  0  0999 V2000
    7.1929    0.6682    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    0.0667    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    0.2924    1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2448    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    0.0284    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    0.7523    1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -0.4772   -0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -0.1750    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.4856    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.9683   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -1.9477   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -0.7312   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -0.7804    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -0.3238    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -1.5448    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762    0.3283    2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050    0.6035   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    0.5984   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    1.6732   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    2.9052   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    1.5310   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    2.6072   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    2.5044   -1.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    0.1914   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    0.0360   -2.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -1.0233   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.5728   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274   -1.2660   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450   -0.7167    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031   -0.9556    0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112   -0.1300    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243    1.2618    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136    1.3603    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.9282    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    0.4678    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176   -2.3808   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -1.5947    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -1.9346   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -2.9613   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -1.7042   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201   -1.5116   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438   -1.8354    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -0.1138    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108   -1.8764    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -2.3640    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741   -1.3388    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    0.3042    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    1.3624    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -0.2865    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    1.6280    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    0.1738   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    0.7235   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    1.7389    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    2.7660   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    1.8194   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    3.5988   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    2.4888    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    3.0942   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    0.3188   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -2.1599   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -1.8776   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7227   -0.5386    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29  2  1  0
 24  8  1  0
 24 10  1  0
 18 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
M  END

  Mrv0541 05061308422D          

 30 33  0  0  0  0            999 V2000
   -2.8239    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -0.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -0.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    1.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    0.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 10  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 29 23  1  0  0  0  0
 30 18  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035779

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O7/c1-11-5-12(17(26)6-16(11)25)20(28)30-18-9-22(4)14-8-21(2,3)7-13(14)19(27)15(10-24)23(18,22)29/h5-6,13-15,18-19,24-27,29H,7-10H2,1-4H3

> <INCHI_KEY>
XAJFXYLALLZDAD-UHFFFAOYSA-N

> <FORMULA>
C23H32O7

> <MOLECULAR_WEIGHT>
420.496

> <EXACT_MASS>
420.214803378

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.46205987117393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-5-methylbenzoate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.9592710846666654

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.792701674775925

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.890654204184587

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6705950385477184

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
109.54359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-octahydrocyclobuta[e]inden-2-yl 2,4-dihydroxy-5-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035779
     RDKit          3D
Armillane
 62 65  0  0  0  0  0  0  0  0999 V2000
    7.1929    0.6682    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    0.0667    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    0.2924    1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2448    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    0.0284    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    0.7523    1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -0.4772   -0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -0.1750    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.4856    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.9683   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -1.9477   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -0.7312   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -0.7804    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -0.3238    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -1.5448    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762    0.3283    2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050    0.6035   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    0.5984   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    1.6732   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    2.9052   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    1.5310   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    2.6072   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    2.5044   -1.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    0.1914   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    0.0360   -2.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -1.0233   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.5728   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274   -1.2660   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450   -0.7167    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031   -0.9556    0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112   -0.1300    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243    1.2618    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136    1.3603    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.9282    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    0.4678    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176   -2.3808   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -1.5947    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -1.9346   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -2.9613   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -1.7042   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201   -1.5116   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438   -1.8354    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -0.1138    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108   -1.8764    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -2.3640    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741   -1.3388    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    0.3042    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    1.3624    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -0.2865    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    1.6280    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    0.1738   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    0.7235   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    1.7389    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    2.7660   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    1.8194   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    3.5988   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    2.4888    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    3.0942   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    0.3188   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -2.1599   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -1.8776   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7227   -0.5386    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29  2  1  0
 24  8  1  0
 24 10  1  0
 18 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  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      -5.271   2.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.986   1.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.023   2.828   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.953   2.484   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.722   2.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.630  -0.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.275  -0.142   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.110   2.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.195   1.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.581  -2.957   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.224   1.756   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.675   0.970   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.758  -0.406   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.038   0.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.400  -1.653   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.677   0.284   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.128  -0.502   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.376   0.528   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.939  -1.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.173   1.313   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.493   1.382   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.499   1.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.680  -0.292   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.042  -2.900   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.178  -0.059   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.080  -1.630   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.659  -3.072   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.280   2.785   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.551  -1.339   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.875   0.184   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   11   12                                                       
CONECT    6   16   17                                                       
CONECT    7   13   21                                                       
CONECT    8   14   21                                                       
CONECT    9   18   22                                                       
CONECT   10   15   24                                                       
CONECT   11    1    5   16                                                  
CONECT   12    5   17   20                                                  
CONECT   13    7   14   19                                                  
CONECT   14    8   13   22                                                  
CONECT   15   10   19   23                                                  
CONECT   16    6   11   25                                                  
CONECT   17    6   12   26                                                  
CONECT   18    9   23   30                                                  
CONECT   19   13   15   27                                                  
CONECT   20   12   28   30                                                  
CONECT   21    2    3    7    8                                             
CONECT   22    4    9   14   23                                             
CONECT   23   15   18   22   29                                             
CONECT   24   10                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   23                                                            
CONECT   30   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0035779
HETATM    1  C1  UNL     1       7.193   0.668   2.257  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.248   0.067   1.277  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.893   0.292   1.391  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.987  -0.245   0.506  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.552   0.028   0.674  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.164   0.752   1.627  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.600  -0.477  -0.174  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.235  -0.175   0.045  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.559  -1.486   0.074  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.441  -0.968  -1.042  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.395  -1.948  -2.223  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.822  -0.731  -0.602  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.032  -0.780   0.894  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.494  -0.324   0.993  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.415  -1.545   0.892  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.776   0.328   2.320  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.705   0.603  -0.177  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.405   0.598  -0.967  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.464   1.673  -0.497  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.033   2.905  -0.901  1.00  0.00           O  
HETATM   21  C18 UNL     1      -1.172   1.531  -1.213  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.225   2.607  -0.667  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.990   2.504  -1.313  1.00  0.00           O  
HETATM   24  C20 UNL     1      -0.552   0.191  -1.190  1.00  0.00           C  
HETATM   25  O5  UNL     1       0.290   0.036  -2.317  1.00  0.00           O  
HETATM   26  C21 UNL     1       4.468  -1.023  -0.510  1.00  0.00           C  
HETATM   27  O6  UNL     1       3.580  -1.573  -1.409  1.00  0.00           O  
HETATM   28  C22 UNL     1       5.827  -1.266  -0.646  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.745  -0.717   0.257  1.00  0.00           C  
HETATM   30  O7  UNL     1       8.103  -0.956   0.125  1.00  0.00           O  
HETATM   31  H1  UNL     1       7.811  -0.130   2.706  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.624   1.262   2.991  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.914   1.360   1.745  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.572   0.928   2.231  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.075   0.468   0.919  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.018  -2.381  -0.177  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.031  -1.595   1.055  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.352  -1.935  -2.779  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.268  -2.961  -1.793  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.526  -1.704  -2.878  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.520  -1.512  -1.028  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.044  -1.835   1.280  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.385  -0.114   1.459  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.711  -1.876   1.895  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.810  -2.364   0.424  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.274  -1.339   0.223  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.882   0.304   2.461  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.416   1.362   2.395  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.289  -0.287   3.101  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.992   1.628   0.131  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.508   0.174  -0.813  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.559   0.723  -2.038  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.379   1.739   0.603  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.272   2.766  -1.866  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.345   1.819  -2.290  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.685   3.599  -0.822  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.099   2.489   0.429  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.961   3.094  -2.102  1.00  0.00           H  
HETATM   59  H29 UNL     1       1.218   0.319  -2.111  1.00  0.00           H  
HETATM   60  H30 UNL     1       3.846  -2.160  -2.189  1.00  0.00           H  
HETATM   61  H31 UNL     1       6.203  -1.878  -1.444  1.00  0.00           H  
HETATM   62  H32 UNL     1       8.723  -0.539   0.800  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   29
CONECT    3    4   34
CONECT    4    5   26   26
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   24   35
CONECT    9   10   36   37
CONECT   10   11   12   24
CONECT   11   38   39   40
CONECT   12   13   18   41
CONECT   13   14   42   43
CONECT   14   15   16   17
CONECT   15   44   45   46
CONECT   16   47   48   49
CONECT   17   18   50   51
CONECT   18   19   52
CONECT   19   20   21   53
CONECT   20   54
CONECT   21   22   24   55
CONECT   22   23   56   57
CONECT   23   58
CONECT   24   25
CONECT   25   59
CONECT   26   27   28
CONECT   27   60
CONECT   28   29   29   61
CONECT   29   30
CONECT   30   62
END

HMDB0035779
     RDKit          3D
Armillane
 62 65  0  0  0  0  0  0  0  0999 V2000
    7.1929    0.6682    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    0.0667    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    0.2924    1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2448    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    0.0284    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    0.7523    1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -0.4772   -0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -0.1750    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.4856    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.9683   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -1.9477   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -0.7312   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -0.7804    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -0.3238    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -1.5448    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762    0.3283    2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050    0.6035   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    0.5984   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    1.6732   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    2.9052   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    1.5310   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    2.6072   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    2.5044   -1.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    0.1914   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    0.0360   -2.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -1.0233   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.5728   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274   -1.2660   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450   -0.7167    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031   -0.9556    0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112   -0.1300    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243    1.2618    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136    1.3603    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.9282    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    0.4678    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176   -2.3808   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -1.5947    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -1.9346   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -2.9613   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -1.7042   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201   -1.5116   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438   -1.8354    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -0.1138    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108   -1.8764    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -2.3640    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741   -1.3388    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    0.3042    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    1.3624    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -0.2865    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    1.6280    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    0.1738   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    0.7235   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    1.7389    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    2.7660   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    1.8194   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    3.5988   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    2.4888    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    3.0942   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    0.3188   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -2.1599   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -1.8776   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7227   -0.5386    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  4 26  2  0
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  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
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 30 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Armillarizin	HMDB
2a,4-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-5-methylbenzoic acid	Generator

Chemical Formula

C₂₃H₃₂O₇

Average Molecular Weight

420.496

Monoisotopic Molecular Weight

420.214803378

IUPAC Name

2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-5-methylbenzoate

Traditional Name

2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-octahydrocyclobuta[e]inden-2-yl 2,4-dihydroxy-5-methylbenzoate

CAS Registry Number

126006-69-7

SMILES

CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O)C=C1O

InChI Identifier

InChI=1S/C23H32O7/c1-11-5-12(17(26)6-16(11)25)20(28)30-18-9-22(4)14-8-21(2,3)7-13(14)19(27)15(10-24)23(18,22)29/h5-6,13-15,18-19,24-27,29H,7-10H2,1-4H3

InChI Key

XAJFXYLALLZDAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
P-cresol
Benzoyl
Resorcinol
O-cresol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Cyclobutanol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Primary alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035779)

Source

Endogenous

Endogenous (HMDB: HMDB0035779)

Plant

Plant (HMDB: HMDB0035779)

Animal

Animal (HMDB: HMDB0035779)

Exogenous

Food

Food (HMDB: HMDB0035779)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035779)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035779)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035779)

Lipid metabolism pathway (HMDB: HMDB0035779)

Cellular process

Cell signaling (HMDB: HMDB0035779)

Biochemical process

Lipid transport (HMDB: HMDB0035779)

Role

Biological role

Energy source (HMDB: HMDB0035779)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035779)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	241 - 244 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.47 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	0.51 g/L	ALOGPS
logP	1.72	ALOGPS
logP	2.96	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.89	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.54 m³·mol⁻¹	ChemAxon
Polarizability	45.46 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]+	197.699	31661259
DarkChem	[M-H]-	193.082	31661259
DeepCCS	[M-2H]-	227.684	30932474
DeepCCS	[M+Na]+	202.884	30932474
AllCCS	[M+H]+	199.6	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	201.5	32859911
AllCCS	[M+Na]+	202.1	32859911
AllCCS	[M-H]-	198.2	32859911
AllCCS	[M+Na-2H]-	199.0	32859911
AllCCS	[M+HCOO]-	200.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Armillane	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O)C=C1O	3872.3	Standard polar	33892256
Armillane	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O)C=C1O	3186.3	Standard non polar	33892256
Armillane	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O)C=C1O	3542.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Armillane,1TMS,isomer #1	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO)C23O)=C(O)C=C1O	3492.6	Semi standard non polar	33892256
Armillane,1TMS,isomer #2	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C)C23O)=C(O)C=C1O	3520.3	Semi standard non polar	33892256
Armillane,1TMS,isomer #3	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O[Si](C)(C)C)=C(O)C=C1O	3571.2	Semi standard non polar	33892256
Armillane,1TMS,isomer #4	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O[Si](C)(C)C)C=C1O	3592.8	Semi standard non polar	33892256
Armillane,1TMS,isomer #5	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O)C=C1O[Si](C)(C)C	3608.0	Semi standard non polar	33892256
Armillane,2TMS,isomer #1	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO[Si](C)(C)C)C23O)=C(O)C=C1O	3332.6	Semi standard non polar	33892256
Armillane,2TMS,isomer #10	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	3537.2	Semi standard non polar	33892256
Armillane,2TMS,isomer #2	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO)C23O[Si](C)(C)C)=C(O)C=C1O	3386.0	Semi standard non polar	33892256
Armillane,2TMS,isomer #3	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO)C23O)=C(O[Si](C)(C)C)C=C1O	3379.1	Semi standard non polar	33892256
Armillane,2TMS,isomer #4	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO)C23O)=C(O)C=C1O[Si](C)(C)C	3427.2	Semi standard non polar	33892256
Armillane,2TMS,isomer #5	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C)C23O[Si](C)(C)C)=C(O)C=C1O	3429.5	Semi standard non polar	33892256
Armillane,2TMS,isomer #6	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C)C23O)=C(O[Si](C)(C)C)C=C1O	3421.6	Semi standard non polar	33892256
Armillane,2TMS,isomer #7	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C)C23O)=C(O)C=C1O[Si](C)(C)C	3467.9	Semi standard non polar	33892256
Armillane,2TMS,isomer #8	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O	3455.3	Semi standard non polar	33892256
Armillane,2TMS,isomer #9	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O[Si](C)(C)C)=C(O)C=C1O[Si](C)(C)C	3513.7	Semi standard non polar	33892256
Armillane,3TMS,isomer #1	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO[Si](C)(C)C)C23O[Si](C)(C)C)=C(O)C=C1O	3297.1	Semi standard non polar	33892256
Armillane,3TMS,isomer #10	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	3402.2	Semi standard non polar	33892256
Armillane,3TMS,isomer #2	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO[Si](C)(C)C)C23O)=C(O[Si](C)(C)C)C=C1O	3287.6	Semi standard non polar	33892256
Armillane,3TMS,isomer #3	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO[Si](C)(C)C)C23O)=C(O)C=C1O[Si](C)(C)C	3331.0	Semi standard non polar	33892256
Armillane,3TMS,isomer #4	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO)C23O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O	3308.2	Semi standard non polar	33892256
Armillane,3TMS,isomer #5	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO)C23O[Si](C)(C)C)=C(O)C=C1O[Si](C)(C)C	3359.2	Semi standard non polar	33892256
Armillane,3TMS,isomer #6	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO)C23O)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	3349.2	Semi standard non polar	33892256
Armillane,3TMS,isomer #7	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C)C23O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O	3348.2	Semi standard non polar	33892256
Armillane,3TMS,isomer #8	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C)C23O[Si](C)(C)C)=C(O)C=C1O[Si](C)(C)C	3404.4	Semi standard non polar	33892256
Armillane,3TMS,isomer #9	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C)C23O)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	3394.9	Semi standard non polar	33892256
Armillane,4TMS,isomer #1	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO[Si](C)(C)C)C23O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O	3298.6	Semi standard non polar	33892256
Armillane,4TMS,isomer #2	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO[Si](C)(C)C)C23O[Si](C)(C)C)=C(O)C=C1O[Si](C)(C)C	3338.7	Semi standard non polar	33892256
Armillane,4TMS,isomer #3	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO[Si](C)(C)C)C23O)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	3323.6	Semi standard non polar	33892256
Armillane,4TMS,isomer #4	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO)C23O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	3327.6	Semi standard non polar	33892256
Armillane,4TMS,isomer #5	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C)C23O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	3368.0	Semi standard non polar	33892256
Armillane,5TMS,isomer #1	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C)C(CO[Si](C)(C)C)C23O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	3332.9	Semi standard non polar	33892256
Armillane,1TBDMS,isomer #1	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO)C23O)=C(O)C=C1O	3746.2	Semi standard non polar	33892256
Armillane,1TBDMS,isomer #2	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C(C)(C)C)C23O)=C(O)C=C1O	3773.9	Semi standard non polar	33892256
Armillane,1TBDMS,isomer #3	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O[Si](C)(C)C(C)(C)C)=C(O)C=C1O	3808.7	Semi standard non polar	33892256
Armillane,1TBDMS,isomer #4	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O[Si](C)(C)C(C)(C)C)C=C1O	3813.3	Semi standard non polar	33892256
Armillane,1TBDMS,isomer #5	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O)C=C1O[Si](C)(C)C(C)(C)C	3855.6	Semi standard non polar	33892256
Armillane,2TBDMS,isomer #1	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C23O)=C(O)C=C1O	3819.6	Semi standard non polar	33892256
Armillane,2TBDMS,isomer #10	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3993.7	Semi standard non polar	33892256
Armillane,2TBDMS,isomer #2	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO)C23O[Si](C)(C)C(C)(C)C)=C(O)C=C1O	3889.0	Semi standard non polar	33892256
Armillane,2TBDMS,isomer #3	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO)C23O)=C(O[Si](C)(C)C(C)(C)C)C=C1O	3851.1	Semi standard non polar	33892256
Armillane,2TBDMS,isomer #4	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO)C23O)=C(O)C=C1O[Si](C)(C)C(C)(C)C	3941.2	Semi standard non polar	33892256
Armillane,2TBDMS,isomer #5	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C(C)(C)C)C23O[Si](C)(C)C(C)(C)C)=C(O)C=C1O	3926.0	Semi standard non polar	33892256
Armillane,2TBDMS,isomer #6	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C(C)(C)C)C23O)=C(O[Si](C)(C)C(C)(C)C)C=C1O	3891.2	Semi standard non polar	33892256
Armillane,2TBDMS,isomer #7	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C(C)(C)C)C23O)=C(O)C=C1O[Si](C)(C)C(C)(C)C	3978.5	Semi standard non polar	33892256
Armillane,2TBDMS,isomer #8	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O	3931.8	Semi standard non polar	33892256
Armillane,2TBDMS,isomer #9	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O[Si](C)(C)C(C)(C)C)=C(O)C=C1O[Si](C)(C)C(C)(C)C	4017.5	Semi standard non polar	33892256
Armillane,3TBDMS,isomer #1	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C23O[Si](C)(C)C(C)(C)C)=C(O)C=C1O	3998.1	Semi standard non polar	33892256
Armillane,3TBDMS,isomer #10	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4111.9	Semi standard non polar	33892256
Armillane,3TBDMS,isomer #2	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C23O)=C(O[Si](C)(C)C(C)(C)C)C=C1O	3938.9	Semi standard non polar	33892256
Armillane,3TBDMS,isomer #3	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C23O)=C(O)C=C1O[Si](C)(C)C(C)(C)C	4016.2	Semi standard non polar	33892256
Armillane,3TBDMS,isomer #4	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO)C23O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O	4005.1	Semi standard non polar	33892256
Armillane,3TBDMS,isomer #5	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO)C23O[Si](C)(C)C(C)(C)C)=C(O)C=C1O[Si](C)(C)C(C)(C)C	4093.2	Semi standard non polar	33892256
Armillane,3TBDMS,isomer #6	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO)C23O)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4040.7	Semi standard non polar	33892256
Armillane,3TBDMS,isomer #7	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C(C)(C)C)C23O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O	4041.2	Semi standard non polar	33892256
Armillane,3TBDMS,isomer #8	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C(C)(C)C)C23O[Si](C)(C)C(C)(C)C)=C(O)C=C1O[Si](C)(C)C(C)(C)C	4129.7	Semi standard non polar	33892256
Armillane,3TBDMS,isomer #9	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C(C)(C)C)C23O)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4065.0	Semi standard non polar	33892256
Armillane,4TBDMS,isomer #1	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C23O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O	4139.1	Semi standard non polar	33892256
Armillane,4TBDMS,isomer #2	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C23O[Si](C)(C)C(C)(C)C)=C(O)C=C1O[Si](C)(C)C(C)(C)C	4209.3	Semi standard non polar	33892256
Armillane,4TBDMS,isomer #3	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C23O)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4120.3	Semi standard non polar	33892256
Armillane,4TBDMS,isomer #4	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O[Si](C)(C)C(C)(C)C)C(CO)C23O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4204.3	Semi standard non polar	33892256
Armillane,4TBDMS,isomer #5	CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO[Si](C)(C)C(C)(C)C)C23O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4217.0	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 - Armillane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufs-5920100000-e802bfad331f7a7ca0c0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillane GC-MS (3 TMS) - 70eV, Positive	splash10-0fi0-3400901000-91f292c5e577f324d536	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Armillane 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 - Armillane 10V, Positive-QTOF	splash10-0udi-0342900000-1f39836d95ce4cc217ca	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillane 20V, Positive-QTOF	splash10-0udi-1943300000-827cfc33932d98530dac	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillane 40V, Positive-QTOF	splash10-0udr-9881000000-03025e66c98cf197e55b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillane 10V, Negative-QTOF	splash10-014i-0412900000-e9750f1ed6c1675b43f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillane 20V, Negative-QTOF	splash10-00xr-0966500000-97dfda9058d5b2ae9d71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillane 40V, Negative-QTOF	splash10-00di-3930000000-cf747d23497f078d0eaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillane 10V, Negative-QTOF	splash10-014i-0210900000-f1cce0259f5a31249cc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillane 20V, Negative-QTOF	splash10-00xr-1943100000-46369614fd4a116a8cfe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillane 40V, Negative-QTOF	splash10-0072-8940000000-d5c441f97da999a40063	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillane 10V, Positive-QTOF	splash10-0uk9-0650900000-5bdc982fcb5063b6e8dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillane 20V, Positive-QTOF	splash10-0uk9-0449500000-43f3e7efb727262bc1c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Armillane 40V, Positive-QTOF	splash10-052b-9713000000-80a438c3f80bc56d9a29	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB014526

KNApSAcK ID

C00021458

Chemspider ID

35014018

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751864

PDB ID

Not Available

ChEBI ID

169249

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851561

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 Armillane (HMDB0035779)

MOL for HMDB0035779 (Armillane)

3D MOL for HMDB0035779 (Armillane)

3D SDF for HMDB0035779 (Armillane)

3D-SDF for HMDB0035779 (Armillane)

PDB for HMDB0035779 (Armillane)

3D PDB for HMDB0035779 (Armillane)

SMILES for HMDB0035779 (Armillane)

INCHI for HMDB0035779 (Armillane)

Structure for HMDB0035779 (Armillane)

3D Structure for HMDB0035779 (Armillane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra