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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:13:17 UTC

Update Date

2022-03-07 02:54:48 UTC

HMDB ID

HMDB0036158

Secondary Accession Numbers

HMDB36158

Metabolite Identification

Common Name

4-Deacetylneosolaniol

Description

4-Deacetylneosolaniol belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. Based on a literature review a significant number of articles have been published on 4-Deacetylneosolaniol.

Structure

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

HMDB0036158
     RDKit          3D
4-Deacetylneosolaniol
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.2627    4.3170    1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    2.9351    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058    2.3929    1.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    2.2545    0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    0.9225    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    0.2774   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    1.1171   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    1.8576   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    2.2350   -2.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    1.0141   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    1.0905   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    0.1734    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.0529    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -1.0760    1.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -2.2229    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -2.6128    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -3.9869   -0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -1.8399   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -2.7147   -2.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.0604   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -0.9348   -1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -2.0210    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -3.0443    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -1.8898    1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    4.4937    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    4.5226    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    5.0212    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    0.3976    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    1.0473   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    0.5422   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    1.9063   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    2.7812   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    3.0613   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    1.4143    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.0520   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    1.7528   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -0.4475    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    0.9165    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -3.0504    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -2.4796    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -4.4272    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -1.2118   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -3.6048   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.9262   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -1.8444   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.0007   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -3.1434   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -4.0107    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
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 13 14  1  0
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 16 18  1  0
 18 19  1  0
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 13  6  1  0
 22 15  1  0
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  1 25  1  0
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  1 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
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 13 38  1  0
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 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
M  END


  Mrv0541 05061308552D          

 24 27  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
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 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 22  9  1  0  0  0  0
 23  7  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036158

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3

> <INCHI_KEY>
FCLYQYOJLQDQNA-UHFFFAOYSA-N

> <FORMULA>
C17H24O7

> <MOLECULAR_WEIGHT>
340.3683

> <EXACT_MASS>
340.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90398208365936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-1.2949368719999996

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.25307245017084

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.965110190994157

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9800228998438483

> <JCHEM_POLAR_SURFACE_AREA>
108.75000000000001

> <JCHEM_REFRACTIVITY>
81.4637

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036158
     RDKit          3D
4-Deacetylneosolaniol
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.2627    4.3170    1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    2.9351    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058    2.3929    1.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    2.2545    0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    0.9225    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    0.2774   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    1.1171   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    1.8576   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    2.2350   -2.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    1.0141   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    1.0905   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    0.1734    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.0529    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -1.0760    1.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -2.2229    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -2.6128    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -3.9869   -0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -1.8399   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -2.7147   -2.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.0604   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -0.9348   -1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -2.0210    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -3.0443    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -1.8898    1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    4.4937    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    4.5226    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    5.0212    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    0.3976    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    1.0473   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    0.5422   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    1.9063   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    2.7812   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    3.0613   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    1.4143    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.0520   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    1.7528   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -0.4475    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    0.9165    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -3.0504    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -2.4796    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -4.4272    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -1.2118   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -3.6048   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.9262   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -1.8444   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.0007   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -3.1434   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -4.0107    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 13  6  1  0
 22 15  1  0
 20  6  1  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  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       8.045  -2.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.627   4.238   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.906   0.446   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.415  -3.074   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.901  -0.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.184   0.427   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.390   0.570   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.601  -2.092   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.640   3.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.345  -0.574   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.223  -3.066   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.715  -1.018   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.123   3.319   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.531   0.408   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.534  -3.384   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.008  -1.737   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   15                                                            
CONECT    4    8   11                                                       
CONECT    5   10   16                                                       
CONECT    6   16   22                                                       
CONECT    7   17   23                                                       
CONECT    8    1    4   10                                                  
CONECT    9    2   18   22                                                  
CONECT   10    5    8   19                                                  
CONECT   11    4   16   24                                                  
CONECT   12   13   14   20                                                  
CONECT   13   12   15   21                                                  
CONECT   14   12   17   24                                                  
CONECT   15    3   13   16   17                                             
CONECT   16    5    6   11   15                                             
CONECT   17    7   14   15   23                                             
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    6    9                                                       
CONECT   23    7   17                                                       
CONECT   24   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0036158
HETATM    1  C1  UNL     1      -2.263   4.317   1.991  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.349   2.935   1.463  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.506   2.393   1.478  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.239   2.254   0.976  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.498   0.922   0.502  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.221   0.277  -0.003  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.295   1.117  -1.112  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.567   1.858  -0.798  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.149   2.235  -2.020  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.562   1.014  -0.097  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.025   1.090  -0.387  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.150   0.173   0.807  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.720   0.053   1.137  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.494  -1.076   1.872  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.177  -2.223   1.229  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.095  -2.613   0.094  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.909  -3.987  -0.181  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.573  -1.840  -1.109  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.189  -2.715  -2.139  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.636  -1.060  -0.602  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.714  -0.935  -1.616  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.118  -2.021   0.480  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.048  -3.044   0.306  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.316  -1.890   1.089  1.00  0.00           O  
HETATM   25  H1  UNL     1      -3.076   4.494   2.736  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.318   4.523   2.515  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.464   5.021   1.148  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.949   0.398   1.348  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.167   1.047  -0.373  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.488   0.542  -2.063  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.446   1.906  -1.434  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.355   2.781  -0.225  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.792   3.061  -2.380  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.558   1.414   0.548  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.382   0.052  -0.626  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.270   1.753  -1.218  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.865  -0.448   1.328  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.519   0.917   1.848  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.152  -3.050   1.935  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.152  -2.480   0.285  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.377  -4.427   0.503  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.363  -1.212  -1.510  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.045  -3.605  -1.811  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.696  -0.926  -1.064  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.738  -1.844  -2.242  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.660   0.001  -2.212  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.756  -3.143  -0.545  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.957  -4.011   0.874  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   28   29
CONECT    6    7   13   20
CONECT    7    8   30   31
CONECT    8    9   10   32
CONECT    9   33
CONECT   10   11   12   12
CONECT   11   34   35   36
CONECT   12   13   37
CONECT   13   14   38
CONECT   14   15
CONECT   15   16   22   39
CONECT   16   17   18   40
CONECT   17   41
CONECT   18   19   20   42
CONECT   19   43
CONECT   20   21   22
CONECT   21   44   45   46
CONECT   22   23   24
CONECT   23   24   47   48
END

HMDB0036158
     RDKit          3D
4-Deacetylneosolaniol
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.2627    4.3170    1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    2.9351    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058    2.3929    1.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    2.2545    0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    0.9225    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    0.2774   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    1.1171   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    1.8576   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    2.2350   -2.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    1.0141   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    1.0905   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    0.1734    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.0529    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -1.0760    1.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -2.2229    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -2.6128    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -3.9869   -0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -1.8399   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -2.7147   -2.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.0604   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -0.9348   -1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -2.0210    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -3.0443    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -1.8898    1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    4.4937    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    4.5226    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    5.0212    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    0.3976    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    1.0473   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    0.5422   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    1.9063   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    2.7812   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    3.0613   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    1.4143    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.0520   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    1.7528   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -0.4475    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    0.9165    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -3.0504    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -2.4796    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -4.4272    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -1.2118   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -3.6048   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.9262   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -1.8444   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.0007   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -3.1434   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -4.0107    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 13  6  1  0
 22 15  1  0
 20  6  1  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Desacetylneosolaniol	HMDB
TMR 1	HMDB
{4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-yl}methyl acetic acid	Generator
4-DANS	MeSH

Chemical Formula

C₁₇H₂₄O₇

Average Molecular Weight

340.3683

Monoisotopic Molecular Weight

340.152203122

IUPAC Name

4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

Traditional Name

4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

CAS Registry Number

74833-39-9

SMILES

CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C11CO1

InChI Identifier

InChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3

InChI Key

FCLYQYOJLQDQNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Substituents

Trichothecene skeleton
Oxepane
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Polyol
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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: HMDB0036158)

Source

Endogenous

Endogenous (HMDB: HMDB0036158)

Animal

Animal (HMDB: HMDB0036158)

Exogenous

Food

Food (HMDB: HMDB0036158)

Exogenous (HMDB: HMDB0036158)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036158)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036158)

Lipid metabolism pathway (HMDB: HMDB0036158)

Cellular process

Cell signaling (HMDB: HMDB0036158)

Biochemical process

Lipid transport (HMDB: HMDB0036158)

Role

Biological role

Energy source (HMDB: HMDB0036158)

Environmental role

Environmental contaminant (HMDB: HMDB0036158)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.3 g/L	ALOGPS
logP	-0.37	ALOGPS
logP	-1.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.46 m³·mol⁻¹	ChemAxon
Polarizability	33.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	179.381	31661259
DarkChem	[M-H]-	173.365	31661259
DeepCCS	[M-2H]-	204.203	30932474
DeepCCS	[M+Na]+	179.43	30932474
AllCCS	[M+H]+	179.2	32859911
AllCCS	[M+H-H2O]+	176.3	32859911
AllCCS	[M+NH4]+	181.8	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	183.0	32859911
AllCCS	[M+Na-2H]-	182.9	32859911
AllCCS	[M+HCOO]-	183.0	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. Predicted by Afia on May 17, 2022.	4.08 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7873 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1589.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	203.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	95.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	300.8 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	340.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	130.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	685.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	172.4 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	1141.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	249.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	389.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	182.5 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	129.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Deacetylneosolaniol	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C11CO1	4003.7	Standard polar	33892256
4-Deacetylneosolaniol	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C11CO1	2404.8	Standard non polar	33892256
4-Deacetylneosolaniol	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C11CO1	2610.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Deacetylneosolaniol,1TMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2	2575.4	Semi standard non polar	33892256
4-Deacetylneosolaniol,1TMS,isomer #2	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O[Si](C)(C)C)C(O)C2(C)C12CO2	2592.7	Semi standard non polar	33892256
4-Deacetylneosolaniol,1TMS,isomer #3	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O[Si](C)(C)C)C2(C)C12CO2	2598.4	Semi standard non polar	33892256
4-Deacetylneosolaniol,2TMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)C(O)C2(C)C12CO2	2577.6	Semi standard non polar	33892256
4-Deacetylneosolaniol,2TMS,isomer #2	CC(=O)OCC12CC(O[Si](C)(C)C)C(C)=CC1OC1C(O)C(O[Si](C)(C)C)C2(C)C12CO2	2581.5	Semi standard non polar	33892256
4-Deacetylneosolaniol,2TMS,isomer #3	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C12CO2	2600.9	Semi standard non polar	33892256
4-Deacetylneosolaniol,3TMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(C)C12CO2	2579.4	Semi standard non polar	33892256
4-Deacetylneosolaniol,1TBDMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2	2805.8	Semi standard non polar	33892256
4-Deacetylneosolaniol,1TBDMS,isomer #2	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(O)C2(C)C12CO2	2842.9	Semi standard non polar	33892256
4-Deacetylneosolaniol,1TBDMS,isomer #3	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	2844.3	Semi standard non polar	33892256
4-Deacetylneosolaniol,2TBDMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(O)C2(C)C12CO2	3027.1	Semi standard non polar	33892256
4-Deacetylneosolaniol,2TBDMS,isomer #2	CC(=O)OCC12CC(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O)C(O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	3019.5	Semi standard non polar	33892256
4-Deacetylneosolaniol,2TBDMS,isomer #3	CC(=O)OCC12CC(O)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	3081.9	Semi standard non polar	33892256
4-Deacetylneosolaniol,3TBDMS,isomer #1	CC(=O)OCC12CC(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(C)C12CO2	3259.1	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 - 4-Deacetylneosolaniol GC-MS (Non-derivatized) - 70eV, Positive	splash10-077l-6569000000-185d55bedc1a77170562	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Deacetylneosolaniol GC-MS (3 TMS) - 70eV, Positive	splash10-0006-7039880000-f42a21f055952805b91e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Deacetylneosolaniol 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 - 4-Deacetylneosolaniol 10V, Positive-QTOF	splash10-00dl-0049000000-50fcb8d1187d535d4bcd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deacetylneosolaniol 20V, Positive-QTOF	splash10-06z9-0695000000-e17ff9e833c53f5b9db4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deacetylneosolaniol 40V, Positive-QTOF	splash10-03dl-3691000000-424bc6c42699986895f2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deacetylneosolaniol 10V, Negative-QTOF	splash10-000i-3019000000-9c84b0899ddb4da3e163	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deacetylneosolaniol 20V, Negative-QTOF	splash10-0a4u-9437000000-3154bb9b3b2a21aa0543	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deacetylneosolaniol 40V, Negative-QTOF	splash10-1001-8900000000-251fbcbc9b20dc97da68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deacetylneosolaniol 10V, Positive-QTOF	splash10-001i-0091000000-0368a95ffbb6634e8f16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deacetylneosolaniol 20V, Positive-QTOF	splash10-03e9-0091000000-937bd05ec2ffc96e68de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deacetylneosolaniol 40V, Positive-QTOF	splash10-00xu-1595000000-755b0fedc7c5c84e8097	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deacetylneosolaniol 10V, Negative-QTOF	splash10-002b-1092000000-7e274b54bf3a7c214425	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deacetylneosolaniol 20V, Negative-QTOF	splash10-0a6s-7090000000-3b67d733900eca76a798	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Deacetylneosolaniol 40V, Negative-QTOF	splash10-0a4l-7913000000-8f78e34dfc2f37be1f74	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB015011

KNApSAcK ID

C00054161

Chemspider ID

137649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14123371

PDB ID

Not Available

ChEBI ID

169236

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 4-Deacetylneosolaniol (HMDB0036158)

MOL for HMDB0036158 (4-Deacetylneosolaniol)

3D MOL for HMDB0036158 (4-Deacetylneosolaniol)

3D SDF for HMDB0036158 (4-Deacetylneosolaniol)

3D-SDF for HMDB0036158 (4-Deacetylneosolaniol)

PDB for HMDB0036158 (4-Deacetylneosolaniol)

3D PDB for HMDB0036158 (4-Deacetylneosolaniol)

SMILES for HMDB0036158 (4-Deacetylneosolaniol)

INCHI for HMDB0036158 (4-Deacetylneosolaniol)

Structure for HMDB0036158 (4-Deacetylneosolaniol)

3D Structure for HMDB0036158 (4-Deacetylneosolaniol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra