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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:40 UTC

Update Date

2022-03-07 02:52:56 UTC

HMDB ID

HMDB0031368

Secondary Accession Numbers

HMDB31368

Metabolite Identification

Common Name

(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid)

Description

(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) belongs to the class of organic compounds known as illudanes and illudins. These are sesquiterpenoids containing either the illudane moiety (based on a 3,6,6,7b-tetramethyl-decahydro-1H-cyclobuta[e]indene ring system), the illudin moiety (2',2',4',6'-tetramethyl-octahydrospiro[cyclopropane-1,5'-indene]), or a derivative thereof. Based on a literature review a small amount of articles have been published on (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid).

Structure

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


  Mrv0541 05061305552D          

 30 33  0  0  0  0            999 V2000
   -0.7860   -2.6734    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
   -1.9961   -1.9134    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
   -1.9430   -0.4855    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
    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
   -1.1717   -1.9441    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
   -2.3817   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -0.5162    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
   -0.7329   -1.2455    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
    3.2455    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.2761    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
   -3.2062   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    0.1825    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
    3.1041    2.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -2.0055    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
    0.5303   -0.5775    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  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  2  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  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 10  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

HMDB0031368
     RDKit          3D
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic ...
 60 63  0  0  0  0  0  0  0  0999 V2000
    4.2015   -0.5688   -1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    0.2461   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    0.9841   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.7681    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439    2.4919   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697    1.8358    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.0881    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    1.2146    2.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    0.3005    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.4790    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.4459    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -1.2718   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -2.0396    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -1.2518    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.0406    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    0.7755    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    1.5866   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.7876   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    1.8050   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    3.1155    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.6770    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    1.1112    1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.0033    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -1.4327    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -2.2337    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -1.7475   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -2.6280   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -2.2141   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -2.1091    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -3.1753    1.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -1.6514   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -0.3095   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -0.4785   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    0.9563   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    3.4283   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419    2.4582    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.8673    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -2.7589    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -2.6475   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.5770    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    1.5736    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    2.5659   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.0696   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    1.7203   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    0.9271   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.7637   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    2.9451    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    3.2975    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    3.8755   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -0.0124   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4834    0.7573    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    0.0163    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -1.7895    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -3.3040    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -2.1424    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   -2.3740   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.8975   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -3.7098   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -3.0087   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -3.9427    0.7411 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
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9  2  1  0
 29 14  1  0
 23 16  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 30 60  1  0
M  END


  Mrv0541 05061305552D          

 30 33  0  0  0  0            999 V2000
   -0.7860   -2.6734    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
   -1.9961   -1.9134    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
   -1.9430   -0.4855    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
    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
   -1.1717   -1.9441    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
   -2.3817   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -0.5162    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
   -0.7329   -1.2455    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
    3.2455    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.2761    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
   -3.2062   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    0.1825    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
    3.1041    2.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -2.0055    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
    0.5303   -0.5775    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  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  2  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  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 10  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031368

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-11-5-14(24)7-15(25)17(11)20(28)30-10-13-6-12-8-21(2,3)19(27)18(12)22(4)9-16(26)23(13,22)29/h5-7,12,16,18-19,24-27,29H,8-10H2,1-4H3

> <INCHI_KEY>
OEBGQVIRXPDBGY-UHFFFAOYSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.4801

> <EXACT_MASS>
418.199153314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33707583162074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2,2a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl}methyl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
2.6408243753333327

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.555840783486396

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.699307889516508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0342443644107737

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
110.46819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2,2a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-3-yl}methyl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031368
     RDKit          3D
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic ...
 60 63  0  0  0  0  0  0  0  0999 V2000
    4.2015   -0.5688   -1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    0.2461   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    0.9841   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.7681    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439    2.4919   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697    1.8358    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.0881    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    1.2146    2.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    0.3005    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.4790    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.4459    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -1.2718   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -2.0396    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -1.2518    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.0406    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    0.7755    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    1.5866   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.7876   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    1.8050   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    3.1155    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.6770    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    1.1112    1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.0033    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -1.4327    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -2.2337    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -1.7475   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -2.6280   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -2.2141   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -2.1091    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -3.1753    1.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -1.6514   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -0.3095   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -0.4785   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    0.9563   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    3.4283   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419    2.4582    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.8673    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -2.7589    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -2.6475   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.5770    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    1.5736    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    2.5659   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.0696   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    1.7203   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    0.9271   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.7637   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    2.9451    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    3.2975    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    3.8755   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -0.0124   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4834    0.7573    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    0.0163    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -1.7895    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -3.3040    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -2.1424    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   -2.3740   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.8975   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -3.7098   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -3.0087   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -3.9427    0.7411 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
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9  2  1  0
 29 14  1  0
 23 16  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 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      -1.467  -4.990   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      -3.726  -3.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.887   0.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.627  -0.906   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.223   1.680   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.143   3.653   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.529  -1.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.187  -3.629   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.706   1.416   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.348   0.169   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.446  -2.210   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.088  -0.964   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.324   2.349   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.368  -2.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.986   2.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.058   3.882   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.171  -2.382   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.441   3.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.447   2.834   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.628   1.530   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.985  -2.153   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.269   0.341   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.177   2.006   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.794   5.400   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.891  -3.744   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.499   0.483   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.990  -1.078   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   11   14                                                       
CONECT    6   12   13                                                       
CONECT    7   14   15                                                       
CONECT    8   12   21                                                       
CONECT    9   16   22                                                       
CONECT   10   13   30                                                       
CONECT   11    1    5   17                                                  
CONECT   12    6    8   18                                                  
CONECT   13    6   10   23                                                  
CONECT   14    5    7   24                                                  
CONECT   15    7   17   25                                                  
CONECT   16    9   23   26                                                  
CONECT   17   11   15   20                                                  
CONECT   18   12   19   22                                                  
CONECT   19   18   21   27                                                  
CONECT   20   17   28   30                                                  
CONECT   21    2    3    8   19                                             
CONECT   22    4    9   18   23                                             
CONECT   23   13   16   22   29                                             
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   23                                                            
CONECT   30   10   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0031368
HETATM    1  C1  UNL     1       4.201  -0.569  -1.774  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.778   0.246  -0.696  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.908   0.984  -0.944  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.500   1.768   0.018  1.00  0.00           C  
HETATM    5  O1  UNL     1       7.644   2.492  -0.299  1.00  0.00           O  
HETATM    6  C5  UNL     1       5.970   1.836   1.274  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.810   1.088   1.557  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.351   1.215   2.831  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.223   0.300   0.573  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.026  -0.479   0.842  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.508  -0.446   1.978  1.00  0.00           O  
HETATM   12  O4  UNL     1       2.413  -1.272  -0.102  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.276  -2.040   0.034  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.003  -1.252   0.263  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.056   0.041   0.321  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.301   0.775   0.547  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.732   1.587  -0.679  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.215   1.788  -0.479  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.865   1.805  -1.846  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.436   3.116   0.236  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.704   0.677   0.383  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.546   1.111   1.407  1.00  0.00           O  
HETATM   23  C18 UNL     1      -2.484  -0.003   0.961  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.490  -1.433   0.551  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.412  -2.234   1.486  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.842  -1.748  -0.857  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.617  -2.628  -0.938  1.00  0.00           C  
HETATM   28  O6  UNL     1      -0.834  -2.214  -2.013  1.00  0.00           O  
HETATM   29  C23 UNL     1      -1.201  -2.109   0.420  1.00  0.00           C  
HETATM   30  O7  UNL     1      -0.979  -3.175   1.305  1.00  0.00           O  
HETATM   31  H1  UNL     1       4.257  -1.651  -1.462  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.185  -0.310  -2.069  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.821  -0.479  -2.711  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.358   0.956  -1.930  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.504   3.428  -0.656  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.442   2.458   2.034  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.619   0.867   3.351  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.304  -2.759   0.881  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.142  -2.647  -0.873  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.906   0.577   0.166  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.142   1.574   1.339  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.241   2.566  -0.706  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.500   1.070  -1.623  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.110   1.720  -2.669  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.518   0.927  -1.922  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.405   2.764  -2.027  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.106   2.945   1.288  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.529   3.298   0.246  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.854   3.876  -0.293  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.297  -0.012  -0.257  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.483   0.757   1.292  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.612   0.016   2.083  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.257  -1.789   2.496  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.081  -3.304   1.519  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.456  -2.142   1.152  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.764  -2.374  -1.001  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.864  -0.897  -1.568  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.846  -3.710  -0.920  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.713  -3.009  -2.597  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.656  -3.943   0.741  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    9
CONECT    3    4   34
CONECT    4    5    6    6
CONECT    5   35
CONECT    6    7   36
CONECT    7    8    9    9
CONECT    8   37
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   38   39
CONECT   14   15   15   29
CONECT   15   16   40
CONECT   16   17   23   41
CONECT   17   18   42   43
CONECT   18   19   20   21
CONECT   19   44   45   46
CONECT   20   47   48   49
CONECT   21   22   23   50
CONECT   22   51
CONECT   23   24   52
CONECT   24   25   26   29
CONECT   25   53   54   55
CONECT   26   27   56   57
CONECT   27   28   29   58
CONECT   28   59
CONECT   29   30
CONECT   30   60
END

HMDB0031368
     RDKit          3D
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic ...
 60 63  0  0  0  0  0  0  0  0999 V2000
    4.2015   -0.5688   -1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    0.2461   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    0.9841   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.7681    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439    2.4919   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697    1.8358    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.0881    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    1.2146    2.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    0.3005    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.4790    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.4459    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -1.2718   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -2.0396    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -1.2518    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.0406    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    0.7755    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    1.5866   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.7876   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    1.8050   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    3.1155    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.6770    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    1.1112    1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.0033    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -1.4327    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -2.2337    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -1.7475   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -2.6280   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -2.2141   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -2.1091    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -3.1753    1.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -1.6514   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -0.3095   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -0.4785   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    0.9563   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    3.4283   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419    2.4582    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.8673    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -2.7589    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -2.6475   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.5770    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    1.5736    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    2.5659   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.0696   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    1.7203   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    0.9271   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.7637   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    2.9451    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    3.2975    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    3.8755   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -0.0124   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4834    0.7573    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    0.0163    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -1.7895    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -3.3040    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -2.1424    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   -2.3740   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.8975   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -3.7098   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -3.0087   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -3.9427    0.7411 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
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
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  1 32  1  0
  1 33  1  0
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  5 35  1  0
  6 36  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoate)	Generator
{2,2a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-3-yl}methyl 2,4-dihydroxy-6-methylbenzoic acid	HMDB

Chemical Formula

C₂₃H₃₀O₇

Average Molecular Weight

418.4801

Monoisotopic Molecular Weight

418.199153314

IUPAC Name

{2,2a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl}methyl 2,4-dihydroxy-6-methylbenzoate

Traditional Name

{2,2a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-3-yl}methyl 2,4-dihydroxy-6-methylbenzoate

CAS Registry Number

189342-41-4

SMILES

CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O

InChI Identifier

InChI=1S/C23H30O7/c1-11-5-14(24)7-15(25)17(11)20(28)30-10-13-6-12-8-21(2,3)19(27)18(12)22(4)9-16(26)23(13,22)29/h5-7,12,16,18-19,24-27,29H,8-10H2,1-4H3

InChI Key

OEBGQVIRXPDBGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as illudanes and illudins. These are sesquiterpenoids containing either the illudane moiety (based on a 3,6,6,7b-tetramethyl-decahydro-1H-cyclobuta[e]indene ring system), the illudin moiety (2',2',4',6'-tetramethyl-octahydrospiro[cyclopropane-1,5'-indene]), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Illudanes and illudins

Alternative Parents

Substituents

Illudane sesquiterpenoid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Resorcinol
M-cresol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Cyclobutanol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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: HMDB0031368)

Source

Endogenous

Endogenous (HMDB: HMDB0031368)

Plant

Plant (HMDB: HMDB0031368)

Animal

Animal (HMDB: HMDB0031368)

Exogenous

Food

Food (HMDB: HMDB0031368)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0031368)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031368)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031368)

Lipid metabolism pathway (HMDB: HMDB0031368)

Cellular process

Cell signaling (HMDB: HMDB0031368)

Biochemical process

Lipid transport (HMDB: HMDB0031368)

Role

Biological role

Energy source (HMDB: HMDB0031368)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031368)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	205 - 207 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	1.56	ALOGPS
logP	2.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-3	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	110.47 m³·mol⁻¹	ChemAxon
Polarizability	44.34 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]+	194.607	31661259
DarkChem	[M-H]-	191.194	31661259
DeepCCS	[M-2H]-	223.645	30932474
DeepCCS	[M+Na]+	198.784	30932474
AllCCS	[M+H]+	199.2	32859911
AllCCS	[M+H-H2O]+	197.0	32859911
AllCCS	[M+NH4]+	201.2	32859911
AllCCS	[M+Na]+	201.8	32859911
AllCCS	[M-H]-	198.7	32859911
AllCCS	[M+Na-2H]-	199.4	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.83 minutes	32390414
Predicted by Siyang on May 30, 2022	12.2796 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.52 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2455.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	169.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	160.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	145.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	649.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	564.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	868.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	439.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1616.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	409.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	224.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	116.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	63.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid)	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O	4429.2	Standard polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid)	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O	3048.8	Standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid)	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O	3464.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O	3584.0	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),1TMS,isomer #2	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O	3531.2	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),1TMS,isomer #3	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O)C12O	3466.1	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),1TMS,isomer #4	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C)C12O	3458.3	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),1TMS,isomer #5	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O[Si](C)(C)C	3441.6	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O	3519.3	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TMS,isomer #10	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C)C12O[Si](C)(C)C	3364.3	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O)C12O	3425.9	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C)C12O	3440.6	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O[Si](C)(C)C	3412.1	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TMS,isomer #5	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O)C12O	3394.1	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TMS,isomer #6	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C)C12O	3408.7	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TMS,isomer #7	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O[Si](C)(C)C	3384.9	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TMS,isomer #8	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O[Si](C)(C)C)C12O	3313.6	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TMS,isomer #9	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O)C12O[Si](C)(C)C	3319.9	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O)C12O	3394.3	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TMS,isomer #10	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O[Si](C)(C)C)C12O[Si](C)(C)C	3265.0	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C)C12O	3422.8	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O[Si](C)(C)C	3398.4	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O[Si](C)(C)C)C12O	3323.5	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O)C12O[Si](C)(C)C	3324.3	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C)C12O[Si](C)(C)C	3358.8	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TMS,isomer #7	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O[Si](C)(C)C)C12O	3295.6	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TMS,isomer #8	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O)C12O[Si](C)(C)C	3300.2	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TMS,isomer #9	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C)C12O[Si](C)(C)C	3336.5	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O[Si](C)(C)C)C12O	3322.4	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O)C12O[Si](C)(C)C	3338.6	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C)C12O[Si](C)(C)C	3361.1	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O[Si](C)(C)C)C12O[Si](C)(C)C	3284.6	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),4TMS,isomer #5	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O[Si](C)(C)C)C12O[Si](C)(C)C	3288.8	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C)C2C2(C)CC(O[Si](C)(C)C)C12O[Si](C)(C)C	3317.6	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O	3807.3	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),1TBDMS,isomer #2	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O	3756.7	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),1TBDMS,isomer #3	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O)C12O	3707.0	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),1TBDMS,isomer #4	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O	3694.5	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),1TBDMS,isomer #5	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O[Si](C)(C)C(C)(C)C	3671.6	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O	3988.7	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TBDMS,isomer #10	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3834.2	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O)C12O	3917.1	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O	3913.7	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O[Si](C)(C)C(C)(C)C	3866.6	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TBDMS,isomer #5	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O)C12O	3869.8	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TBDMS,isomer #6	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O	3858.3	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TBDMS,isomer #7	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O[Si](C)(C)C(C)(C)C	3843.2	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TBDMS,isomer #8	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O	3790.7	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),2TBDMS,isomer #9	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O)C12O[Si](C)(C)C(C)(C)C	3784.9	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O)C12O	4064.7	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TBDMS,isomer #10	CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3947.0	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O	4065.5	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O[Si](C)(C)C(C)(C)C	4047.5	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O	3999.3	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O)C12O[Si](C)(C)C(C)(C)C	4001.1	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4026.5	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TBDMS,isomer #7	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O	3957.8	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TBDMS,isomer #8	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O)C12O[Si](C)(C)C(C)(C)C	3976.4	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),3TBDMS,isomer #9	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3999.2	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),4TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O	4162.1	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),4TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O)C12O[Si](C)(C)C(C)(C)C	4190.1	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),4TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4179.4	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),4TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4153.5	Semi standard non polar	33892256
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid),4TBDMS,isomer #5	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC2CC(C)(C)C(O[Si](C)(C)C(C)(C)C)C2C2(C)CC(O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4108.6	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 - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-7349300000-9be3af35bb12d3722226	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) GC-MS (3 TMS) - 70eV, Positive	splash10-004i-3250096000-81d7a2174d7a4c65a693	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) 10V, Positive-QTOF	splash10-0udi-0242900000-331b691c7cbae1fcfd0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) 20V, Positive-QTOF	splash10-0ue9-0693300000-8151bf5c2800d8082eef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) 40V, Positive-QTOF	splash10-0ue9-2930000000-1d7261118329485241c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) 10V, Negative-QTOF	splash10-014r-0519800000-e86b31040c2b096c685c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) 20V, Negative-QTOF	splash10-01ba-0912200000-699744d06fea6968721c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) 40V, Negative-QTOF	splash10-00di-1910000000-53f1afc47c881d5c43d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) 10V, Positive-QTOF	splash10-0gb9-0013900000-b4fa02451dda6d294664	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) 20V, Positive-QTOF	splash10-0ue9-4924300000-694d997de8280e32fae2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) 40V, Positive-QTOF	splash10-0uei-5902000000-6b2d729eafe3490040e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) 10V, Negative-QTOF	splash10-0gb9-0910500000-8752dfa6db185761adeb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) 20V, Negative-QTOF	splash10-01b9-1591100000-a3ba2bfc857448995ec3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) 40V, Negative-QTOF	splash10-00yl-9400000000-9c17aaddf62a5db1d999	2021-09-24	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

FDB003435

KNApSAcK ID

Not Available

Chemspider ID

35013351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751159

PDB ID

Not Available

ChEBI ID

175341

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) (HMDB0031368)

MOL for HMDB0031368 ((1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid))

3D MOL for HMDB0031368 ((1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid))

3D SDF for HMDB0031368 ((1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid))

3D-SDF for HMDB0031368 ((1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid))

PDB for HMDB0031368 ((1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid))

3D PDB for HMDB0031368 ((1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid))

SMILES for HMDB0031368 ((1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid))

INCHI for HMDB0031368 ((1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid))

Structure for HMDB0031368 ((1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid))

3D Structure for HMDB0031368 ((1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra