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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:26:34 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039084

Secondary Accession Numbers

HMDB39084

Metabolite Identification

Common Name

3-O-Methylniveusin A

Description

3-O-Methylniveusin A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 3-O-Methylniveusin A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061310502D          

 29 31  0  0  0  0            999 V2000
    2.2459    5.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    3.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -1.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    4.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    0.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    3.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    1.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26  5  1  0  0  0  0
 26 21  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28 15  1  0  0  0  0
 28 18  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
M  END

HMDB0039084
     RDKit          3D
3-O-Methylniveusin A
 57 59  0  0  0  0  0  0  0  0999 V2000
    2.1596   -1.5169    2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -1.0105    2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.7733    3.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -0.4461    4.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -0.9891    3.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -0.6355    1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -1.5998    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   -1.3602    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -2.2637   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -3.2774    0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -0.2004   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    0.9491    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    1.1030    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.0566   -2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.2869   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    2.3959   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    0.7557   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    0.5460   -2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.4956   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.6107    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.3696    0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    0.9356    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    1.7222    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419    0.7489    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    1.4715    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.0499   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -0.8427   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -0.5934    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.4071   -0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -1.6357    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -1.7923    3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    0.3964    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -2.5870    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -2.7476   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342   -1.7350   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962   -3.5492    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    1.1309   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614    2.0194    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    0.2580    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.6926   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    0.3459   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    1.4547   -3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    3.2013   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -0.5129   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    1.2247   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.8389   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904    2.2332   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    2.1546    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.3117    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183    2.5727    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.3383    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603    1.0756    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031   -0.1530   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -1.6955   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -1.2642   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.2002   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -1.4724    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 20 28  1  0
 17 29  1  0
 28  2  1  0
 28  6  1  0
 29 11  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END


  Mrv0541 05061310502D          

 29 31  0  0  0  0            999 V2000
    2.2459    5.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    3.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -1.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    4.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    0.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    3.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    1.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26  5  1  0  0  0  0
 26 21  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28 15  1  0  0  0  0
 28 18  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039084

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12CC(O)C(C)(CC(OC(=O)C(\C)=C/C)C3C(OC(=O)C3=C)\C=C1\CO)O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O8/c1-6-11(2)18(24)28-15-8-20(4)16(23)9-21(26-5,29-20)13(10-22)7-14-17(15)12(3)19(25)27-14/h6-7,14-17,22-23H,3,8-10H2,1-2,4-5H3/b11-6-,13-7-

> <INCHI_KEY>
MEJPFLKDAHVOFR-OLIGCOFLSA-N

> <FORMULA>
C21H28O8

> <MOLECULAR_WEIGHT>
408.4422

> <EXACT_MASS>
408.178417872

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.84466123454766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.7897761813333335

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.781381401558612

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.210337304582828

> <JCHEM_PKA_STRONGEST_BASIC>
-2.800141417388179

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
103.11529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039084
     RDKit          3D
3-O-Methylniveusin A
 57 59  0  0  0  0  0  0  0  0999 V2000
    2.1596   -1.5169    2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -1.0105    2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.7733    3.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -0.4461    4.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -0.9891    3.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -0.6355    1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -1.5998    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   -1.3602    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -2.2637   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -3.2774    0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -0.2004   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    0.9491    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    1.1030    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.0566   -2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.2869   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    2.3959   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    0.7557   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    0.5460   -2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.4956   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.6107    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.3696    0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    0.9356    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    1.7222    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419    0.7489    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    1.4715    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.0499   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -0.8427   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -0.5934    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.4071   -0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -1.6357    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -1.7923    3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    0.3964    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -2.5870    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -2.7476   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342   -1.7350   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962   -3.5492    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    1.1309   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614    2.0194    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    0.2580    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.6926   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    0.3459   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    1.4547   -3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    3.2013   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -0.5129   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    1.2247   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.8389   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904    2.2332   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    2.1546    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.3117    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183    2.5727    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.3383    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603    1.0756    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031   -0.1530   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -1.6955   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -1.2642   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.2002   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -1.4724    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 20 28  1  0
 17 29  1  0
 28  2  1  0
 28  6  1  0
 29 11  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 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       4.192  10.086   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.008   6.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.012   5.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.332   5.865   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.958  -2.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.287   8.840   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.166   0.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.702   5.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.332   1.833   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.702  -1.429   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.914   7.433   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.536   3.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.702   0.111   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.072   1.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.166   4.619   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.332   3.373   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.072   3.373   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.445   7.272   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.441   2.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.237   4.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.237   0.587   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.035  -2.199   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.133   3.849   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.350   8.518   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.981   2.603   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.332  -0.659   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.536   1.357   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.072   5.865   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.733   2.603   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   20                                                            
CONECT    5   26                                                            
CONECT    6    1   11                                                       
CONECT    7   13   14                                                       
CONECT    8   15   20                                                       
CONECT    9   16   21                                                       
CONECT   10   13   22                                                       
CONECT   11    2    6   18                                                  
CONECT   12    3   17   19                                                  
CONECT   13    7   10   21                                                  
CONECT   14    7   17   27                                                  
CONECT   15    8   17   28                                                  
CONECT   16    9   20   23                                                  
CONECT   17   12   14   15                                                  
CONECT   18   11   24   28                                                  
CONECT   19   12   25   27                                                  
CONECT   20    4    8   16   29                                             
CONECT   21    9   13   26   29                                             
CONECT   22   10                                                            
CONECT   23   16                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26    5   21                                                       
CONECT   27   14   19                                                       
CONECT   28   15   18                                                       
CONECT   29   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0039084
HETATM    1  C1  UNL     1       2.160  -1.517   2.608  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.916  -1.010   2.570  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.080  -0.773   3.704  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.415  -0.446   4.850  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.210  -0.989   3.249  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.257  -0.635   1.854  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.198  -1.600   1.258  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.861  -1.360   0.095  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.963  -2.264  -0.351  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.131  -3.277   0.583  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.397  -0.200  -0.608  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.756   0.949   0.013  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.092   1.103   0.166  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.690   0.057  -2.036  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.731   1.287  -2.072  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.324   2.396  -1.543  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.563   0.756  -1.304  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.547   0.546  -2.339  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.070   1.496  -0.133  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.701   0.611   0.797  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.945   0.370   0.176  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.140   0.936   0.566  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.042   1.722   1.551  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.442   0.749   0.011  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.602   1.471   0.583  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.666  -0.050  -1.004  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.650  -0.843  -1.695  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.129  -0.593   1.356  1.00  0.00           C  
HETATM   29  O8  UNL     1      -1.029  -0.407  -0.784  1.00  0.00           O  
HETATM   30  H1  UNL     1       2.657  -1.636   1.668  1.00  0.00           H  
HETATM   31  H2  UNL     1       2.648  -1.792   3.504  1.00  0.00           H  
HETATM   32  H3  UNL     1      -1.650   0.396   1.939  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.442  -2.587   1.706  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.659  -2.748  -1.300  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.934  -1.735  -0.436  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.096  -3.549   0.648  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.726   1.131  -0.710  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.361   2.019   0.770  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.467   0.258   0.817  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.261  -0.693  -2.733  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.710   0.346  -2.256  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.538   1.455  -3.151  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.912   3.201  -1.989  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.852  -0.513  -2.401  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.417   1.225  -2.099  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.240   0.839  -3.363  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.690   2.233  -0.545  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.788   2.155   0.380  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.960   1.312   1.665  1.00  0.00           H  
HETATM   50  H21 UNL     1       5.518   2.573   0.428  1.00  0.00           H  
HETATM   51  H22 UNL     1       5.560   1.338   1.703  1.00  0.00           H  
HETATM   52  H23 UNL     1       6.560   1.076   0.236  1.00  0.00           H  
HETATM   53  H24 UNL     1       5.703  -0.153  -1.395  1.00  0.00           H  
HETATM   54  H25 UNL     1       4.165  -1.695  -2.248  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.852  -1.264  -1.092  1.00  0.00           H  
HETATM   56  H27 UNL     1       3.293  -0.200  -2.554  1.00  0.00           H  
HETATM   57  H28 UNL     1       0.266  -1.472   0.688  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   28
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   28   32
CONECT    7    8    8   33
CONECT    8    9   11
CONECT    9   10   34   35
CONECT   10   36
CONECT   11   12   14   29
CONECT   12   13
CONECT   13   37   38   39
CONECT   14   15   40   41
CONECT   15   16   17   42
CONECT   16   43
CONECT   17   18   19   29
CONECT   18   44   45   46
CONECT   19   20   47   48
CONECT   20   21   28   49
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   26   26
CONECT   25   50   51   52
CONECT   26   27   53
CONECT   27   54   55   56
CONECT   28   57
END

HMDB0039084
     RDKit          3D
3-O-Methylniveusin A
 57 59  0  0  0  0  0  0  0  0999 V2000
    2.1596   -1.5169    2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -1.0105    2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.7733    3.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -0.4461    4.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -0.9891    3.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -0.6355    1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -1.5998    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   -1.3602    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -2.2637   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -3.2774    0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -0.2004   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    0.9491    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    1.1030    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.0566   -2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.2869   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    2.3959   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    0.7557   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    0.5460   -2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.4956   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.6107    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.3696    0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    0.9356    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    1.7222    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419    0.7489    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    1.4715    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.0499   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -0.8427   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -0.5934    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.4071   -0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -1.6357    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -1.7923    3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    0.3964    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -2.5870    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -2.7476   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342   -1.7350   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962   -3.5492    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    1.1309   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614    2.0194    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    0.2580    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.6926   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    0.3459   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    1.4547   -3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    3.2013   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -0.5129   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    1.2247   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.8389   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904    2.2332   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    2.1546    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.3117    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183    2.5727    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.3383    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603    1.0756    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031   -0.1530   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -1.6955   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -1.2642   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.2002   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -1.4724    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 20 28  1  0
 17 29  1  0
 28  2  1  0
 28  6  1  0
 29 11  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2Z)-12-Hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₁H₂₈O₈

Average Molecular Weight

408.4422

Monoisotopic Molecular Weight

408.178417872

IUPAC Name

(2Z)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(2Z)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC12CC(O)C(C)(CC(OC(=O)C(\C)=C/C)C3C(OC(=O)C3=C)\C=C1\CO)O2

InChI Identifier

InChI=1S/C21H28O8/c1-6-11(2)18(24)28-15-8-20(4)16(23)9-21(26-5,29-20)13(10-22)7-14-17(15)12(3)19(25)27-14/h6-7,14-17,22-23H,3,8-10H2,1-2,4-5H3/b11-6-,13-7-

InChI Key

MEJPFLKDAHVOFR-OLIGCOFLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Not Available

Substituents

Not Available

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: HMDB0039084)

Source

Endogenous

Endogenous (HMDB: HMDB0039084)

Animal

Animal (HMDB: HMDB0039084)

Exogenous

Food

Food (HMDB: HMDB0039084)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039084)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039084)

Cellular process

Cell signaling (HMDB: HMDB0039084)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039084)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039084)

Nutrient

Nutrient (HMDB: HMDB0039084)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039084)

Emulsifier (HMDB: HMDB0039084)

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	1.15 g/L	ALOGPS
logP	1.33	ALOGPS
logP	1.79	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.12 m³·mol⁻¹	ChemAxon
Polarizability	41.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.615	31661259
DarkChem	[M-H]-	190.035	31661259
DeepCCS	[M-2H]-	228.758	30932474
DeepCCS	[M+Na]+	204.388	30932474
AllCCS	[M+H]+	196.6	32859911
AllCCS	[M+H-H2O]+	194.3	32859911
AllCCS	[M+NH4]+	198.8	32859911
AllCCS	[M+Na]+	199.5	32859911
AllCCS	[M-H]-	197.1	32859911
AllCCS	[M+Na-2H]-	197.8	32859911
AllCCS	[M+HCOO]-	198.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-O-Methylniveusin A	COC12CC(O)C(C)(CC(OC(=O)C(\C)=C/C)C3C(OC(=O)C3=C)\C=C1\CO)O2	3694.0	Standard polar	33892256
3-O-Methylniveusin A	COC12CC(O)C(C)(CC(OC(=O)C(\C)=C/C)C3C(OC(=O)C3=C)\C=C1\CO)O2	2792.5	Standard non polar	33892256
3-O-Methylniveusin A	COC12CC(O)C(C)(CC(OC(=O)C(\C)=C/C)C3C(OC(=O)C3=C)\C=C1\CO)O2	3004.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-O-Methylniveusin A,1TMS,isomer #1	C=C1C(=O)OC2/C=C(/CO)C3(OC)CC(O[Si](C)(C)C)C(C)(CC(OC(=O)/C(C)=C\C)C12)O3	2893.7	Semi standard non polar	33892256
3-O-Methylniveusin A,1TMS,isomer #2	C=C1C(=O)OC2/C=C(/CO[Si](C)(C)C)C3(OC)CC(O)C(C)(CC(OC(=O)/C(C)=C\C)C12)O3	2847.9	Semi standard non polar	33892256
3-O-Methylniveusin A,2TMS,isomer #1	C=C1C(=O)OC2/C=C(/CO[Si](C)(C)C)C3(OC)CC(O[Si](C)(C)C)C(C)(CC(OC(=O)/C(C)=C\C)C12)O3	2875.4	Semi standard non polar	33892256
3-O-Methylniveusin A,1TBDMS,isomer #1	C=C1C(=O)OC2/C=C(/CO)C3(OC)CC(O[Si](C)(C)C(C)(C)C)C(C)(CC(OC(=O)/C(C)=C\C)C12)O3	3119.9	Semi standard non polar	33892256
3-O-Methylniveusin A,1TBDMS,isomer #2	C=C1C(=O)OC2/C=C(/CO[Si](C)(C)C(C)(C)C)C3(OC)CC(O)C(C)(CC(OC(=O)/C(C)=C\C)C12)O3	3082.7	Semi standard non polar	33892256
3-O-Methylniveusin A,2TBDMS,isomer #1	C=C1C(=O)OC2/C=C(/CO[Si](C)(C)C(C)(C)C)C3(OC)CC(O[Si](C)(C)C(C)(C)C)C(C)(CC(OC(=O)/C(C)=C\C)C12)O3	3337.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methylniveusin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-9004000000-66d1ed654269a3e94be5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methylniveusin A GC-MS (2 TMS) - 70eV, Positive	splash10-053r-9000310000-e2fe92e192d88a3b9e64	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methylniveusin A 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 - 3-O-Methylniveusin A 10V, Positive-QTOF	splash10-0a4l-2009300000-ec0945678fbaaaac611a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylniveusin A 20V, Positive-QTOF	splash10-0a5c-7039000000-5f9aa0a16fcebaef9ceb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylniveusin A 40V, Positive-QTOF	splash10-0kai-9021000000-c1c44719851c14f95545	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylniveusin A 10V, Negative-QTOF	splash10-0a4i-1009700000-64180a8ed7fa6226d84d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylniveusin A 20V, Negative-QTOF	splash10-0bvj-3019100000-1e9961b292f606348f11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylniveusin A 40V, Negative-QTOF	splash10-0a4j-9531000000-a4eaf2383b4e91af4673	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylniveusin A 10V, Negative-QTOF	splash10-0002-9020300000-3ca1e8d9035dd68d1ca0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylniveusin A 20V, Negative-QTOF	splash10-0a6r-2098000000-ffe6712da0217836a6a7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylniveusin A 40V, Negative-QTOF	splash10-0a6u-5092000000-c23424c25afb4658ac27	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylniveusin A 10V, Positive-QTOF	splash10-0a4i-0019200000-7137fa22397c2385838f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylniveusin A 20V, Positive-QTOF	splash10-0a4i-0049100000-8038a33f0743b8b84e53	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylniveusin A 40V, Positive-QTOF	splash10-0a4i-9021000000-b9ddb388b556a51181b9	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

FDB018586

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752540

PDB ID

Not Available

ChEBI ID

Not Available

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 3-O-Methylniveusin A (HMDB0039084)

MOL for HMDB0039084 (3-O-Methylniveusin A)

3D MOL for HMDB0039084 (3-O-Methylniveusin A)

3D SDF for HMDB0039084 (3-O-Methylniveusin A)

3D-SDF for HMDB0039084 (3-O-Methylniveusin A)

PDB for HMDB0039084 (3-O-Methylniveusin A)

3D PDB for HMDB0039084 (3-O-Methylniveusin A)

SMILES for HMDB0039084 (3-O-Methylniveusin A)

INCHI for HMDB0039084 (3-O-Methylniveusin A)

Structure for HMDB0039084 (3-O-Methylniveusin A)

3D Structure for HMDB0039084 (3-O-Methylniveusin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra