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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:04:17 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036889

Secondary Accession Numbers

HMDB36889

Metabolite Identification

Common Name

11-Dihydro-12-norneoquassin

Description

11-Dihydro-12-norneoquassin belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. Based on a literature review a significant number of articles have been published on 11-Dihydro-12-norneoquassin.

Structure

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

  Mrv0541 05061309232D          

 27 30  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 19  2  0  0  0  0
 26  5  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
M  END

HMDB0036889
     RDKit          3D
11-Dihydro-12-norneoquassin
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.1804    1.7669    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.3050   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    0.3944   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -0.8526   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.7818   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -2.5431   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.2331    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -1.9213   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -1.6330    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.3886    0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.1806   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -2.7099   -1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -0.7572   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.2108   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    1.5894   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613    2.4996   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    2.2846   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.9724   -1.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    2.1470    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    2.7235    1.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    0.6912    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.2422   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.5927   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    0.8805    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    1.7921    1.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -0.1359    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -0.0237    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    2.2887    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    2.5320    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.9405    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -1.2103   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -2.5870    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -3.5352   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -2.6001   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -1.9833   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -1.3271    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -1.6205   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -3.0030   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -1.9841    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -2.7827   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -3.5325   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -0.5277   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.4948   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    0.1156    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    1.5913   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    1.9204    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    2.8018    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    3.3885   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    2.6933    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    2.3069    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    0.6970    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    0.4613   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -0.0672   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    1.6251   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    0.8625    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    0.0054    2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.9063    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 21 26  1  0
 26 27  1  0
 24  3  1  0
 22  7  1  0
 26  9  1  0
 26 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

  Mrv0541 05061309232D          

 27 30  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 19  2  0  0  0  0
 26  5  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036889

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C)C2CC3OC(O)CC4C(C)C(=O)C(O)C(C34C)C2(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14-15,17-18,22,24H,7-8H2,1-5H3

> <INCHI_KEY>
ZXEXAUWPQPJYJZ-UHFFFAOYSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.4593

> <EXACT_MASS>
378.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.247075925711435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-ene-3,15-dione

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.6816670073333337

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.190112117076154

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.3681883998505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6292509098811605

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
99.459

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-ene-3,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036889
     RDKit          3D
11-Dihydro-12-norneoquassin
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.1804    1.7669    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.3050   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    0.3944   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -0.8526   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.7818   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -2.5431   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.2331    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -1.9213   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -1.6330    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.3886    0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.1806   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -2.7099   -1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -0.7572   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.2108   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    1.5894   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613    2.4996   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    2.2846   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.9724   -1.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    2.1470    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    2.7235    1.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    0.6912    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.2422   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.5927   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    0.8805    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    1.7921    1.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -0.1359    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -0.0237    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    2.2887    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    2.5320    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.9405    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -1.2103   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -2.5870    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -3.5352   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -2.6001   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -1.9833   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -1.3271    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -1.6205   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -3.0030   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -1.9841    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -2.7827   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -3.5325   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -0.5277   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.4948   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    0.1156    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    1.5913   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    1.9204    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    2.8018    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    3.3885   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    2.6933    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    2.3069    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    0.6970    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    0.4613   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -0.0672   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    1.6251   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    0.8625    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    0.0054    2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.9063    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 21 26  1  0
 26 27  1  0
 24  3  1  0
 22  7  1  0
 26  9  1  0
 26 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   26                                                            
CONECT    6    9   13                                                       
CONECT    7   11   14                                                       
CONECT    8   12   15                                                       
CONECT    9    1    6   11                                                  
CONECT   10    2   12   16                                                  
CONECT   11    7    9   21                                                  
CONECT   12    8   10   20                                                  
CONECT   13    6   19   26                                                  
CONECT   14    7   20   27                                                  
CONECT   15    8   22   27                                                  
CONECT   16   10   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   20   21                                                  
CONECT   19   13   21   25                                                  
CONECT   20    3   12   14   18                                             
CONECT   21    4   11   18   19                                             
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   19                                                            
CONECT   26    5   13                                                       
CONECT   27   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0036889
HETATM    1  C1  UNL     1       5.180   1.767   1.192  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.594   1.305  -0.008  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.536   0.394  -0.023  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.688  -0.853  -0.408  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.544  -1.782  -0.408  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.466  -2.543  -1.735  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.246  -1.233   0.043  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.036  -1.921  -0.499  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.084  -1.633   0.472  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.201  -2.389   0.213  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.733  -2.181  -1.054  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.024  -2.710  -1.020  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.750  -0.757  -1.468  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.534   0.211  -0.296  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.574   1.589  -0.865  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.561   2.500  -0.117  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.291   2.285  -0.878  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.975   2.972  -1.863  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.411   2.147   0.286  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.939   2.723   1.439  1.00  0.00           O  
HETATM   21  C16 UNL     1      -0.168   0.691   0.560  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.025   0.242  -0.206  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.014   0.593  -1.654  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.236   0.881   0.411  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.205   1.792   1.265  1.00  0.00           O  
HETATM   26  C20 UNL     1      -1.386  -0.136   0.573  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.957  -0.024   2.020  1.00  0.00           C  
HETATM   28  H1  UNL     1       4.469   2.289   1.855  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.943   2.532   0.891  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.724   0.941   1.659  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.642  -1.210  -0.728  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.852  -2.587   0.344  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.956  -3.535  -1.624  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.463  -2.600  -2.149  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.155  -1.983  -2.434  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.189  -1.327   1.172  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.183  -1.620  -1.525  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.211  -3.003  -0.476  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.689  -1.984   1.452  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.185  -2.783  -1.835  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.076  -3.532  -0.472  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.786  -0.528  -1.869  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.112  -0.495  -2.342  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.528   0.116   0.252  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.972   1.591  -1.916  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.495   1.920   0.035  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.200   2.802   0.860  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.713   3.388  -0.779  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.508   2.693   0.056  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.562   2.307   2.245  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.232   0.697   1.633  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.075   0.461  -2.178  1.00  0.00           H  
HETATM   53  H26 UNL     1       1.756  -0.067  -2.182  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.409   1.625  -1.771  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.576   0.863   2.125  1.00  0.00           H  
HETATM   56  H29 UNL     1      -1.083   0.005   2.706  1.00  0.00           H  
HETATM   57  H30 UNL     1      -2.604  -0.906   2.207  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   31
CONECT    5    6    7   32
CONECT    6   33   34   35
CONECT    7    8   22   36
CONECT    8    9   37   38
CONECT    9   10   26   39
CONECT   10   11
CONECT   11   12   13   40
CONECT   12   41
CONECT   13   14   42   43
CONECT   14   15   26   44
CONECT   15   16   17   45
CONECT   16   46   47   48
CONECT   17   18   18   19
CONECT   19   20   21   49
CONECT   20   50
CONECT   21   22   26   51
CONECT   22   23   24
CONECT   23   52   53   54
CONECT   24   25   25
CONECT   26   27
CONECT   27   55   56   57
END

HMDB0036889
     RDKit          3D
11-Dihydro-12-norneoquassin
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.1804    1.7669    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.3050   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    0.3944   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -0.8526   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.7818   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -2.5431   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.2331    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -1.9213   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -1.6330    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.3886    0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.1806   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -2.7099   -1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -0.7572   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.2108   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    1.5894   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613    2.4996   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    2.2846   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.9724   -1.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    2.1470    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    2.7235    1.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    0.6912    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.2422   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.5927   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    0.8805    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    1.7921    1.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -0.1359    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -0.0237    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    2.2887    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    2.5320    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.9405    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -1.2103   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -2.5870    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -3.5352   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -2.6001   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -1.9833   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -1.3271    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -1.6205   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -3.0030   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -1.9841    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -2.7827   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -3.5325   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -0.5277   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.4948   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    0.1156    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    1.5913   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    1.9204    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    2.8018    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    3.3885   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    2.6933    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    2.3069    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    0.6970    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    0.4613   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -0.0672   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    1.6251   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    0.8625    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    0.0054    2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.9063    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 21 26  1  0
 26 27  1  0
 24  3  1  0
 22  7  1  0
 26  9  1  0
 26 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₆

Average Molecular Weight

378.4593

Monoisotopic Molecular Weight

378.204238692

IUPAC Name

11,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-ene-3,15-dione

Traditional Name

11,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-ene-3,15-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(C)C2CC3OC(O)CC4C(C)C(=O)C(O)C(C34C)C2(C)C1=O

InChI Identifier

InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14-15,17-18,22,24H,7-8H2,1-5H3

InChI Key

ZXEXAUWPQPJYJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Quassinoids

Alternative Parents

Substituents

Quassinoid
Naphthopyran
Naphthalene
Cyclohexenone
Oxane
Pyran
Cyclic alcohol
Hemiacetal
Ketone
Cyclic ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036889)

Source

Endogenous

Endogenous (HMDB: HMDB0036889)

Animal

Animal (HMDB: HMDB0036889)

Exogenous

Food

Food (HMDB: HMDB0036889)

Exogenous (HMDB: HMDB0036889)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036889)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036889)

Lipid metabolism pathway (HMDB: HMDB0036889)

Cellular process

Cell signaling (HMDB: HMDB0036889)

Biochemical process

Lipid transport (HMDB: HMDB0036889)

Role

Biological role

Energy source (HMDB: HMDB0036889)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036889)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	227 - 229 °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	0.85 g/L	ALOGPS
logP	1.5	ALOGPS
logP	1.68	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	99.46 m³·mol⁻¹	ChemAxon
Polarizability	40.25 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]+	189.825	31661259
DarkChem	[M-H]-	184.806	31661259
DeepCCS	[M-2H]-	226.075	30932474
DeepCCS	[M+Na]+	201.915	30932474
AllCCS	[M+H]+	189.5	32859911
AllCCS	[M+H-H2O]+	186.9	32859911
AllCCS	[M+NH4]+	191.9	32859911
AllCCS	[M+Na]+	192.5	32859911
AllCCS	[M-H]-	194.6	32859911
AllCCS	[M+Na-2H]-	195.0	32859911
AllCCS	[M+HCOO]-	195.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-Dihydro-12-norneoquassin	COC1=CC(C)C2CC3OC(O)CC4C(C)C(=O)C(O)C(C34C)C2(C)C1=O	3705.6	Standard polar	33892256
11-Dihydro-12-norneoquassin	COC1=CC(C)C2CC3OC(O)CC4C(C)C(=O)C(O)C(C34C)C2(C)C1=O	2618.0	Standard non polar	33892256
11-Dihydro-12-norneoquassin	COC1=CC(C)C2CC3OC(O)CC4C(C)C(=O)C(O)C(C34C)C2(C)C1=O	2905.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-Dihydro-12-norneoquassin,1TMS,isomer #1	COC1=CC(C)C2CC3OC(O[Si](C)(C)C)CC4C(C)C(=O)C(O)C(C2(C)C1=O)C34C	3045.1	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,1TMS,isomer #2	COC1=CC(C)C2CC3OC(O)CC4C(C)C(=O)C(O[Si](C)(C)C)C(C2(C)C1=O)C34C	3034.5	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,1TMS,isomer #3	COC1=CC(C)C2CC3OC(O)CC4C(C)C(O[Si](C)(C)C)=C(O)C(C2(C)C1=O)C34C	3032.4	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,1TMS,isomer #4	COC1=CC(C)C2CC3OC(O)CC4C(C)=C(O[Si](C)(C)C)C(O)C(C2(C)C1=O)C34C	3059.1	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,2TMS,isomer #1	COC1=CC(C)C2CC3OC(O[Si](C)(C)C)CC4C(C)C(=O)C(O[Si](C)(C)C)C(C2(C)C1=O)C34C	2993.3	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,2TMS,isomer #2	COC1=CC(C)C2CC3OC(O[Si](C)(C)C)CC4C(C)C(O[Si](C)(C)C)=C(O)C(C2(C)C1=O)C34C	2979.8	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,2TMS,isomer #3	COC1=CC(C)C2CC3OC(O[Si](C)(C)C)CC4C(C)=C(O[Si](C)(C)C)C(O)C(C2(C)C1=O)C34C	2980.8	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,2TMS,isomer #4	COC1=CC(C)C2CC3OC(O)CC4C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C2(C)C1=O)C34C	3010.6	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,2TMS,isomer #5	COC1=CC(C)C2CC3OC(O)CC4C(C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C2(C)C1=O)C34C	3040.2	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,3TMS,isomer #1	COC1=CC(C)C2CC3OC(O[Si](C)(C)C)CC4C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C2(C)C1=O)C34C	2983.3	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,3TMS,isomer #1	COC1=CC(C)C2CC3OC(O[Si](C)(C)C)CC4C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C2(C)C1=O)C34C	2971.6	Standard non polar	33892256
11-Dihydro-12-norneoquassin,3TMS,isomer #2	COC1=CC(C)C2CC3OC(O[Si](C)(C)C)CC4C(C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C2(C)C1=O)C34C	2989.2	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,3TMS,isomer #2	COC1=CC(C)C2CC3OC(O[Si](C)(C)C)CC4C(C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C2(C)C1=O)C34C	2986.0	Standard non polar	33892256
11-Dihydro-12-norneoquassin,1TBDMS,isomer #1	COC1=CC(C)C2CC3OC(O[Si](C)(C)C(C)(C)C)CC4C(C)C(=O)C(O)C(C2(C)C1=O)C34C	3283.4	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,1TBDMS,isomer #2	COC1=CC(C)C2CC3OC(O)CC4C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(C2(C)C1=O)C34C	3267.6	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,1TBDMS,isomer #3	COC1=CC(C)C2CC3OC(O)CC4C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(C2(C)C1=O)C34C	3276.5	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,1TBDMS,isomer #4	COC1=CC(C)C2CC3OC(O)CC4C(C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(C2(C)C1=O)C34C	3305.7	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,2TBDMS,isomer #1	COC1=CC(C)C2CC3OC(O[Si](C)(C)C(C)(C)C)CC4C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(C2(C)C1=O)C34C	3447.5	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,2TBDMS,isomer #2	COC1=CC(C)C2CC3OC(O[Si](C)(C)C(C)(C)C)CC4C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(C2(C)C1=O)C34C	3465.4	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,2TBDMS,isomer #3	COC1=CC(C)C2CC3OC(O[Si](C)(C)C(C)(C)C)CC4C(C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(C2(C)C1=O)C34C	3455.5	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,2TBDMS,isomer #4	COC1=CC(C)C2CC3OC(O)CC4C(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C2(C)C1=O)C34C	3462.7	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,2TBDMS,isomer #5	COC1=CC(C)C2CC3OC(O)CC4C(C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C2(C)C1=O)C34C	3498.1	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,3TBDMS,isomer #1	COC1=CC(C)C2CC3OC(O[Si](C)(C)C(C)(C)C)CC4C(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C2(C)C1=O)C34C	3617.6	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,3TBDMS,isomer #1	COC1=CC(C)C2CC3OC(O[Si](C)(C)C(C)(C)C)CC4C(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C2(C)C1=O)C34C	3577.8	Standard non polar	33892256
11-Dihydro-12-norneoquassin,3TBDMS,isomer #2	COC1=CC(C)C2CC3OC(O[Si](C)(C)C(C)(C)C)CC4C(C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C2(C)C1=O)C34C	3652.3	Semi standard non polar	33892256
11-Dihydro-12-norneoquassin,3TBDMS,isomer #2	COC1=CC(C)C2CC3OC(O[Si](C)(C)C(C)(C)C)CC4C(C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C2(C)C1=O)C34C	3606.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dihydro-12-norneoquassin GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ta-0229000000-d10de8e41b807932fc4e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dihydro-12-norneoquassin GC-MS (2 TMS) - 70eV, Positive	splash10-0a6u-9405860000-443b6fe17c4ba87be844	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dihydro-12-norneoquassin 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 - 11-Dihydro-12-norneoquassin 10V, Positive-QTOF	splash10-01t9-0009000000-5aa10337362a6fefef10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dihydro-12-norneoquassin 20V, Positive-QTOF	splash10-02cs-0019000000-659e792991891c02c1e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dihydro-12-norneoquassin 40V, Positive-QTOF	splash10-0ldm-2095000000-e499d97fe7b5ac7d9649	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dihydro-12-norneoquassin 10V, Negative-QTOF	splash10-004i-0009000000-4692b3c7cbd1c6b980f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dihydro-12-norneoquassin 20V, Negative-QTOF	splash10-056r-0009000000-6e656cfe5ab6e8419abb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dihydro-12-norneoquassin 40V, Negative-QTOF	splash10-0536-6309000000-ffe5cb9574e8144263a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dihydro-12-norneoquassin 10V, Positive-QTOF	splash10-004i-0009000000-066b699c95b54a68b39c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dihydro-12-norneoquassin 20V, Positive-QTOF	splash10-0w4i-0039000000-29c315928c635a4a6ba9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dihydro-12-norneoquassin 40V, Positive-QTOF	splash10-00or-1794000000-dc4c51ebeb3dfbedcdb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dihydro-12-norneoquassin 10V, Negative-QTOF	splash10-004i-0009000000-cd72cb63cf7e101fc66e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dihydro-12-norneoquassin 20V, Negative-QTOF	splash10-004i-0009000000-bdd5c7c2872ea495ba03	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dihydro-12-norneoquassin 40V, Negative-QTOF	splash10-004j-0029000000-b686891d88852a6c939f	2021-09-25	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

FDB015847

KNApSAcK ID

C00054987

Chemspider ID

432915

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

494573

PDB ID

Not Available

ChEBI ID

175863

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 11-Dihydro-12-norneoquassin (HMDB0036889)

MOL for HMDB0036889 (11-Dihydro-12-norneoquassin)

3D MOL for HMDB0036889 (11-Dihydro-12-norneoquassin)

3D SDF for HMDB0036889 (11-Dihydro-12-norneoquassin)

3D-SDF for HMDB0036889 (11-Dihydro-12-norneoquassin)

PDB for HMDB0036889 (11-Dihydro-12-norneoquassin)

3D PDB for HMDB0036889 (11-Dihydro-12-norneoquassin)

SMILES for HMDB0036889 (11-Dihydro-12-norneoquassin)

INCHI for HMDB0036889 (11-Dihydro-12-norneoquassin)

Structure for HMDB0036889 (11-Dihydro-12-norneoquassin)

3D Structure for HMDB0036889 (11-Dihydro-12-norneoquassin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra