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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:13:14 UTC

Update Date

2022-03-07 02:54:48 UTC

HMDB ID

HMDB0036157

Secondary Accession Numbers

HMDB36157

Metabolite Identification

Common Name

15-Deacetylneosolaniol

Description

15-Deacetylneosolaniol, also known as toxin NT-2, 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 small amount of articles have been published on 15-Deacetylneosolaniol.

Structure

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

HMDB0036157
     RDKit          3D
15-Deacetylneosolaniol
 48 51  0  0  0  0  0  0  0  0999 V2000
    3.9913    2.0866    1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437    0.8974    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -0.0967    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    0.8157    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -0.2930   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.0307   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.6936   -2.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.6489   -2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    0.3388   -1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    0.9810   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.7968   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.3192    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231    2.2243    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -0.0616    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -0.7012   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -0.8900    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -0.0551    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    0.4348    1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    1.2640    2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.9933    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061   -1.9324    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -1.7559   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -3.0011   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -2.8396   -1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    2.9804    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.9013    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.2066    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -1.0637   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.0406   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -1.3635   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -0.9723   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    1.6904   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    2.8422   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    2.4062    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723    1.6588   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.1470   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -0.1098    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -0.7234   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -1.7784    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -1.1003   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    0.9297    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -0.4748    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    2.0077    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -2.6170    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -2.4865    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -1.3361    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -3.6481   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -3.3024   -2.1119 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
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 23 24  1  0
 20  5  1  0
 24 22  1  0
 22  8  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
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 15 38  1  0
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 16 40  1  0
 18 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 05061308542D          

 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
    1.8104   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    0.1801    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
    1.1928   -2.6211    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
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    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
    0.5114    0.7076    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
    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
 15 13  1  0  0  0  0
 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  6  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036157

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C2OC3C=C(C)C(O)CC3(CO)C1(C)C21CO1

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

> <INCHI_KEY>
CSYVMZMEBKUDRQ-UHFFFAOYSA-N

> <FORMULA>
C17H24O7

> <MOLECULAR_WEIGHT>
340.3683

> <EXACT_MASS>
340.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.0240599092183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-1.2949368719999996

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.455650026477024

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.054114547434708

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8036265820139272

> <JCHEM_POLAR_SURFACE_AREA>
108.75000000000001

> <JCHEM_REFRACTIVITY>
81.4637

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036157
     RDKit          3D
15-Deacetylneosolaniol
 48 51  0  0  0  0  0  0  0  0999 V2000
    3.9913    2.0866    1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437    0.8974    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -0.0967    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    0.8157    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -0.2930   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.0307   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.6936   -2.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.6489   -2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    0.3388   -1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    0.9810   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.7968   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.3192    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231    2.2243    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -0.0616    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -0.7012   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -0.8900    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -0.0551    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    0.4348    1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    1.2640    2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.9933    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061   -1.9324    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -1.7559   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -3.0011   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -2.8396   -1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    2.9804    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.9013    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.2066    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -1.0637   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.0406   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -1.3635   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -0.9723   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    1.6904   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    2.8422   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    2.4062    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723    1.6588   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.1470   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -0.1098    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -0.7234   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -1.7784    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -1.1003   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    0.9297    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -0.4748    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    2.0077    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -2.6170    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -2.4865    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -1.3361    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -3.6481   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -3.3024   -2.1119 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 20  5  1  0
 24 22  1  0
 22  8  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 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       3.379  -5.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.906   0.336   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       2.227  -4.893   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       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.766  -5.381   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.531   0.408   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.534  -3.384   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   18                                                       
CONECT    7   17   22                                                       
CONECT    8    1    4   10                                                  
CONECT    9    2   19   23                                                  
CONECT   10    5    8   20                                                  
CONECT   11    4   16   24                                                  
CONECT   12   13   14   21                                                  
CONECT   13   12   15   23                                                  
CONECT   14   12   17   24                                                  
CONECT   15    3   13   16   17                                             
CONECT   16    5    6   11   15                                             
CONECT   17    7   14   15   22                                             
CONECT   18    6                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   12                                                            
CONECT   22    7   17                                                       
CONECT   23    9   13                                                       
CONECT   24   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0036157
HETATM    1  C1  UNL     1       3.991   2.087   1.640  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.544   0.897   0.859  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.309  -0.097   0.750  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.316   0.816   0.233  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.915  -0.293  -0.487  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.655  -0.031  -1.951  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.537  -0.694  -2.786  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.269  -0.649  -2.195  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.646   0.339  -1.934  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.484   0.981  -0.708  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.737   1.797  -0.527  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.837   1.319   0.040  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.023   2.224   0.165  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.925  -0.062   0.550  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.035  -0.701  -0.041  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.721  -0.890   0.168  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.446  -0.055   0.365  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.474   0.435   1.760  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.559   1.264   2.133  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.698  -0.993   0.061  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.006  -1.932   1.178  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.271  -1.756  -1.189  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.296  -3.001  -1.259  1.00  0.00           C  
HETATM   24  O7  UNL     1       1.098  -2.840  -1.561  1.00  0.00           O  
HETATM   25  H1  UNL     1       3.404   2.980   1.419  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.929   1.901   2.733  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.087   2.207   1.417  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.742  -1.064  -0.460  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.608   1.041  -2.196  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.091  -1.364  -2.346  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.154  -0.972  -3.228  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.352   1.690  -0.701  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.763   2.842  -0.876  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.229   2.406   1.237  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.872   1.659  -0.315  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.907   3.147  -0.427  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.133  -0.110   1.650  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.884  -0.723  -1.009  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.711  -1.778   0.806  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.820  -1.100  -0.914  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.413   0.930   1.980  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.393  -0.475   2.424  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.279   2.008   2.733  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.797  -2.617   0.853  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.104  -2.486   1.441  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.422  -1.336   2.018  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.440  -3.648  -0.381  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.950  -3.302  -2.112  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   20   28
CONECT    6    7    8   29
CONECT    7   30
CONECT    8    9   22   31
CONECT    9   10
CONECT   10   11   17   32
CONECT   11   12   12   33
CONECT   12   13   14
CONECT   13   34   35   36
CONECT   14   15   16   37
CONECT   15   38
CONECT   16   17   39   40
CONECT   17   18   20
CONECT   18   19   41   42
CONECT   19   43
CONECT   20   21   22
CONECT   21   44   45   46
CONECT   22   23   24
CONECT   23   24   47   48
END

HMDB0036157
     RDKit          3D
15-Deacetylneosolaniol
 48 51  0  0  0  0  0  0  0  0999 V2000
    3.9913    2.0866    1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437    0.8974    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -0.0967    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    0.8157    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -0.2930   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.0307   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.6936   -2.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.6489   -2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    0.3388   -1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    0.9810   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.7968   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.3192    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231    2.2243    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -0.0616    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -0.7012   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -0.8900    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -0.0551    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    0.4348    1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    1.2640    2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.9933    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061   -1.9324    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -1.7559   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -3.0011   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -2.8396   -1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    2.9804    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.9013    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.2066    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -1.0637   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.0406   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -1.3635   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -0.9723   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    1.6904   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    2.8422   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    2.4062    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723    1.6588   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.1470   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -0.1098    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -0.7234   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -1.7784    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -1.1003   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    0.9297    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -0.4748    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    2.0077    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -2.6170    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -2.4865    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -1.3361    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -3.6481   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -3.3024   -2.1119 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 20  5  1  0
 24 22  1  0
 22  8  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 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 beta-Acetoxy-12,13-epoxytrichothec-9-ene-3 alpha,8 alpha,15 triol	MeSH
Toxin NT-2	MeSH
5-Hydroxyxanthotoxin	HMDB
NT 2 Toxin	HMDB
NT-2 Toxin	HMDB
Toxin NT 2	HMDB
4',10'-Dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₄O₇

Average Molecular Weight

340.3683

Monoisotopic Molecular Weight

340.152203122

IUPAC Name

4',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate

Traditional Name

4',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate

CAS Registry Number

76348-84-0

SMILES

CC(=O)OC1C(O)C2OC3C=C(C)C(O)CC3(CO)C1(C)C21CO1

InChI Identifier

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

InChI Key

CSYVMZMEBKUDRQ-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
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Primary alcohol
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: HMDB0036157)

Source

Endogenous

Endogenous (HMDB: HMDB0036157)

Animal

Animal (HMDB: HMDB0036157)

Exogenous

Food

Food (HMDB: HMDB0036157)

Exogenous (HMDB: HMDB0036157)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036157)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036157)

Lipid metabolism pathway (HMDB: HMDB0036157)

Cellular process

Cell signaling (HMDB: HMDB0036157)

Biochemical process

Lipid transport (HMDB: HMDB0036157)

Role

Biological role

Energy source (HMDB: HMDB0036157)

Environmental role

Environmental contaminant (HMDB: HMDB0036157)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	172 - 173 °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	11.5 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	-1.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-2.8	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	34.02 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]+	178.392	31661259
DarkChem	[M-H]-	172.608	31661259
DeepCCS	[M-2H]-	205.479	30932474
DeepCCS	[M+Na]+	180.706	30932474
AllCCS	[M+H]+	179.5	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	182.2	32859911
AllCCS	[M+Na]+	182.9	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	183.0	32859911
AllCCS	[M+HCOO]-	183.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15-Deacetylneosolaniol	CC(=O)OC1C(O)C2OC3C=C(C)C(O)CC3(CO)C1(C)C21CO1	3807.7	Standard polar	33892256
15-Deacetylneosolaniol	CC(=O)OC1C(O)C2OC3C=C(C)C(O)CC3(CO)C1(C)C21CO1	2426.2	Standard non polar	33892256
15-Deacetylneosolaniol	CC(=O)OC1C(O)C2OC3C=C(C)C(O)CC3(CO)C1(C)C21CO1	2596.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
15-Deacetylneosolaniol,1TMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C)C2OC3C=C(C)C(O)CC3(CO)C1(C)C21CO1	2654.2	Semi standard non polar	33892256
15-Deacetylneosolaniol,1TMS,isomer #2	CC(=O)OC1C(O)C2OC3C=C(C)C(O[Si](C)(C)C)CC3(CO)C1(C)C21CO1	2606.2	Semi standard non polar	33892256
15-Deacetylneosolaniol,1TMS,isomer #3	CC(=O)OC1C(O)C2OC3C=C(C)C(O)CC3(CO[Si](C)(C)C)C1(C)C21CO1	2601.0	Semi standard non polar	33892256
15-Deacetylneosolaniol,2TMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C)C2OC3C=C(C)C(O[Si](C)(C)C)CC3(CO)C1(C)C21CO1	2591.8	Semi standard non polar	33892256
15-Deacetylneosolaniol,2TMS,isomer #2	CC(=O)OC1C(O[Si](C)(C)C)C2OC3C=C(C)C(O)CC3(CO[Si](C)(C)C)C1(C)C21CO1	2591.1	Semi standard non polar	33892256
15-Deacetylneosolaniol,2TMS,isomer #3	CC(=O)OC1C(O)C2OC3C=C(C)C(O[Si](C)(C)C)CC3(CO[Si](C)(C)C)C1(C)C21CO1	2567.6	Semi standard non polar	33892256
15-Deacetylneosolaniol,3TMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C)C2OC3C=C(C)C(O[Si](C)(C)C)CC3(CO[Si](C)(C)C)C1(C)C21CO1	2559.9	Semi standard non polar	33892256
15-Deacetylneosolaniol,1TBDMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)C2OC3C=C(C)C(O)CC3(CO)C1(C)C21CO1	2905.4	Semi standard non polar	33892256
15-Deacetylneosolaniol,1TBDMS,isomer #2	CC(=O)OC1C(O)C2OC3C=C(C)C(O[Si](C)(C)C(C)(C)C)CC3(CO)C1(C)C21CO1	2845.3	Semi standard non polar	33892256
15-Deacetylneosolaniol,1TBDMS,isomer #3	CC(=O)OC1C(O)C2OC3C=C(C)C(O)CC3(CO[Si](C)(C)C(C)(C)C)C1(C)C21CO1	2849.3	Semi standard non polar	33892256
15-Deacetylneosolaniol,2TBDMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)C2OC3C=C(C)C(O[Si](C)(C)C(C)(C)C)CC3(CO)C1(C)C21CO1	3060.3	Semi standard non polar	33892256
15-Deacetylneosolaniol,2TBDMS,isomer #2	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)C2OC3C=C(C)C(O)CC3(CO[Si](C)(C)C(C)(C)C)C1(C)C21CO1	3073.8	Semi standard non polar	33892256
15-Deacetylneosolaniol,2TBDMS,isomer #3	CC(=O)OC1C(O)C2OC3C=C(C)C(O[Si](C)(C)C(C)(C)C)CC3(CO[Si](C)(C)C(C)(C)C)C1(C)C21CO1	3026.3	Semi standard non polar	33892256
15-Deacetylneosolaniol,3TBDMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)C2OC3C=C(C)C(O[Si](C)(C)C(C)(C)C)CC3(CO[Si](C)(C)C(C)(C)C)C1(C)C21CO1	3253.9	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 - 15-Deacetylneosolaniol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05n3-2894000000-d05d33a54301bb57d1e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Deacetylneosolaniol GC-MS (3 TMS) - 70eV, Positive	splash10-00lr-3019210000-7baadf468805c861c350	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Deacetylneosolaniol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-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 - 15-Deacetylneosolaniol 10V, Positive-QTOF	splash10-00dl-0049000000-cd24386c0b7dfed939cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Deacetylneosolaniol 20V, Positive-QTOF	splash10-05gi-1498000000-2506aeec04d885b2e3ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Deacetylneosolaniol 40V, Positive-QTOF	splash10-01q9-2391000000-740f508e3f2dae24499d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Deacetylneosolaniol 10V, Negative-QTOF	splash10-000i-2049000000-7fc5ba19ae04e896e0d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Deacetylneosolaniol 20V, Negative-QTOF	splash10-0a6u-3396000000-339aa2ea650c74e7b20c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Deacetylneosolaniol 40V, Negative-QTOF	splash10-0a4i-5900000000-b05d4987d36aa4719af8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Deacetylneosolaniol 10V, Negative-QTOF	splash10-052r-8009000000-176beb85ad0df11b40fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Deacetylneosolaniol 20V, Negative-QTOF	splash10-0a4i-9000000000-11bb248e4a28622dbb3f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Deacetylneosolaniol 40V, Negative-QTOF	splash10-0a4i-8179000000-77572fa1d0ad85797270	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Deacetylneosolaniol 10V, Positive-QTOF	splash10-006x-0009000000-24c9ec640fe277286dbd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Deacetylneosolaniol 20V, Positive-QTOF	splash10-06xx-0098000000-0a81b220c3d8fedd828e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Deacetylneosolaniol 40V, Positive-QTOF	splash10-0ukl-6962000000-a9f4b8dab19126b1c365	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10337297

PDB ID

Not Available

ChEBI ID

169050

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 15-Deacetylneosolaniol (HMDB0036157)

MOL for HMDB0036157 (15-Deacetylneosolaniol)

3D MOL for HMDB0036157 (15-Deacetylneosolaniol)

3D SDF for HMDB0036157 (15-Deacetylneosolaniol)

3D-SDF for HMDB0036157 (15-Deacetylneosolaniol)

PDB for HMDB0036157 (15-Deacetylneosolaniol)

3D PDB for HMDB0036157 (15-Deacetylneosolaniol)

SMILES for HMDB0036157 (15-Deacetylneosolaniol)

INCHI for HMDB0036157 (15-Deacetylneosolaniol)

Structure for HMDB0036157 (15-Deacetylneosolaniol)

3D Structure for HMDB0036157 (15-Deacetylneosolaniol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra