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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:45:51 UTC

Update Date

2022-03-07 02:54:14 UTC

HMDB ID

HMDB0034836

Secondary Accession Numbers

HMDB34836

Metabolite Identification

Common Name

Lansiumarin B

Description

Lansiumarin B belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Lansiumarin B has been detected, but not quantified in, fruits. This could make lansiumarin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lansiumarin B.

Structure

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


  Mrv0541 05061308052D          

 27 29  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 10  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  2  0  0  0  0
 15  6  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  2  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 20  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
M  END

HMDB0034836
     RDKit          3D
Lansiumarin B
 49 51  0  0  0  0  0  0  0  0999 V2000
    1.1593   -0.6360    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    0.7750    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    1.4619    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.8588    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.8811   -0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673    0.3470   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -0.9847   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -1.9856   -0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -3.0988   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252   -2.8576   -1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -1.4936   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -0.6909   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    0.6541   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964    1.4646   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2434    2.7929    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    3.2523    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623    4.4834    0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419    2.4688    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    1.1942   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    1.4040    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    0.6062    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    0.0158    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -0.7589   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -1.9732   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431   -1.1977   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    0.0050   -1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    1.1124   -1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -1.1256    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -0.6773    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -1.2457    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    2.4928    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    1.5111    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -0.1428    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -4.0863   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664   -3.5286   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6143   -1.1323   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944    1.0544   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801    3.4588    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    2.4266    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    1.4235    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.5468   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388    0.0788    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -1.5842   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -2.4947   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124   -2.5887   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -2.2921    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -0.6296    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548   -1.0038   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    1.4383   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 19  6  1  0
 11  7  1  0
 19 13  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 27 49  1  0
M  END


  Mrv0541 05061308052D          

 27 29  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 10  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  2  0  0  0  0
 15  6  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  2  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 20  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034836

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(C\C=C\C(C)(C)OO)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-14(5-4-10-21(2,3)27-23)8-11-25-20-18-16(9-12-24-18)13-15-6-7-17(22)26-19(15)20/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4+,14-8+

> <INCHI_KEY>
NNZMYFZCHMIZMN-OVXNXNIRSA-N

> <FORMULA>
C21H22O6

> <MOLECULAR_WEIGHT>
370.3958

> <EXACT_MASS>
370.141638436

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.324867693856945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{[(2E,5E)-7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.983558092

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.700084651541106

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4503549602747525

> <JCHEM_POLAR_SURFACE_AREA>
78.13000000000001

> <JCHEM_REFRACTIVITY>
103.07259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[(2E,5E)-7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034836
     RDKit          3D
Lansiumarin B
 49 51  0  0  0  0  0  0  0  0999 V2000
    1.1593   -0.6360    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    0.7750    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    1.4619    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.8588    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.8811   -0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673    0.3470   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -0.9847   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -1.9856   -0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -3.0988   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252   -2.8576   -1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -1.4936   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -0.6909   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    0.6541   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964    1.4646   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2434    2.7929    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    3.2523    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623    4.4834    0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419    2.4688    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    1.1942   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    1.4040    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    0.6062    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    0.0158    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -0.7589   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -1.9732   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431   -1.1977   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    0.0050   -1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    1.1124   -1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -1.1256    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -0.6773    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -1.2457    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    2.4928    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    1.5111    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -0.1428    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -4.0863   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664   -3.5286   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6143   -1.1323   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944    1.0544   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801    3.4588    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    2.4266    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    1.4235    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.5468   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388    0.0788    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -1.5842   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -2.4947   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124   -2.5887   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -2.2921    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -0.6296    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548   -1.0038   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    1.4383   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 19  6  1  0
 11  7  1  0
 19 13  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.565 -13.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.105 -10.986   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.133  -0.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.133  -2.786   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4    5   10                                                       
CONECT    5    4   14                                                       
CONECT    6    7   15                                                       
CONECT    7    6   17                                                       
CONECT    8   11   14                                                       
CONECT    9   12   16                                                       
CONECT   10    4   21                                                       
CONECT   11    8   25                                                       
CONECT   12    9   24                                                       
CONECT   13   15   16                                                       
CONECT   14    1    5    8                                                  
CONECT   15    6   13   19                                                  
CONECT   16    9   13   18                                                  
CONECT   17    7   22   26                                                  
CONECT   18   16   20   24                                                  
CONECT   19   15   20   26                                                  
CONECT   20   18   19   25                                                  
CONECT   21    2    3   10   27                                             
CONECT   22   17                                                            
CONECT   23   27                                                            
CONECT   24   12   18                                                       
CONECT   25   11   20                                                       
CONECT   26   17   19                                                       
CONECT   27   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0034836
HETATM    1  C1  UNL     1       1.159  -0.636   1.554  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.271   0.775   1.101  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.197   1.462   0.793  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.162   0.859   0.886  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.788   0.881  -0.398  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.067   0.347  -0.459  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.262  -0.985  -0.730  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.422  -1.986  -0.973  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.073  -3.099  -1.180  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.425  -2.858  -1.076  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.539  -1.494  -0.786  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.636  -0.691  -0.575  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.415   0.654  -0.303  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.496   1.465  -0.090  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.243   2.793   0.177  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.955   3.252   0.223  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.762   4.483   0.473  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.942   2.469   0.019  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.153   1.194  -0.239  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.616   1.404   0.998  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.417   0.606   0.018  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.547   0.016   0.373  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.287  -0.759  -0.654  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.409  -1.973  -0.986  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.643  -1.198  -0.204  1.00  0.00           C  
HETATM   26  O5  UNL     1       5.351   0.005  -1.840  1.00  0.00           O  
HETATM   27  O6  UNL     1       5.979   1.112  -1.546  1.00  0.00           O  
HETATM   28  H1  UNL     1       2.177  -1.126   1.528  1.00  0.00           H  
HETATM   29  H2  UNL     1       0.767  -0.677   2.602  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.517  -1.246   0.921  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.272   2.493   0.462  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.741   1.511   1.601  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.153  -0.143   1.317  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.668  -4.086  -1.402  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.266  -3.529  -1.183  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.614  -1.132  -0.629  1.00  0.00           H  
HETATM   37  H10 UNL     1      -7.494   1.054  -0.137  1.00  0.00           H  
HETATM   38  H11 UNL     1      -7.080   3.459   0.350  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.525   2.427   0.619  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.088   1.423   1.992  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.011   0.547  -0.989  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.939   0.079   1.363  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.442  -1.584  -1.378  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.920  -2.495  -1.814  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.212  -2.589  -0.105  1.00  0.00           H  
HETATM   46  H19 UNL     1       6.594  -2.292   0.021  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.029  -0.630   0.664  1.00  0.00           H  
HETATM   48  H21 UNL     1       7.355  -1.004  -1.041  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.632   1.438  -0.673  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   20
CONECT    3    4   31
CONECT    4    5   32   33
CONECT    5    6
CONECT    6    7    7   19
CONECT    7    8   11
CONECT    8    9
CONECT    9   10   10   34
CONECT   10   11   35
CONECT   11   12   12
CONECT   12   13   36
CONECT   13   14   19   19
CONECT   14   15   15   37
CONECT   15   16   38
CONECT   16   17   17   18
CONECT   18   19
CONECT   20   21   39   40
CONECT   21   22   22   41
CONECT   22   23   42
CONECT   23   24   25   26
CONECT   24   43   44   45
CONECT   25   46   47   48
CONECT   26   27
CONECT   27   49
END

HMDB0034836
     RDKit          3D
Lansiumarin B
 49 51  0  0  0  0  0  0  0  0999 V2000
    1.1593   -0.6360    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    0.7750    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    1.4619    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.8588    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.8811   -0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673    0.3470   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -0.9847   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -1.9856   -0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -3.0988   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252   -2.8576   -1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -1.4936   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -0.6909   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    0.6541   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964    1.4646   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2434    2.7929    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    3.2523    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623    4.4834    0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419    2.4688    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    1.1942   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    1.4040    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    0.6062    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    0.0158    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -0.7589   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -1.9732   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431   -1.1977   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    0.0050   -1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    1.1124   -1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -1.1256    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -0.6773    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -1.2457    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    2.4928    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    1.5111    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -0.1428    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -4.0863   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664   -3.5286   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6143   -1.1323   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4944    1.0544   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801    3.4588    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    2.4266    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    1.4235    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.5468   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388    0.0788    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -1.5842   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -2.4947   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124   -2.5887   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -2.2921    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -0.6296    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548   -1.0038   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    1.4383   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 19  6  1  0
 11  7  1  0
 19 13  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₆

Average Molecular Weight

370.3958

Monoisotopic Molecular Weight

370.141638436

IUPAC Name

9-{[(2E,5E)-7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

9-{[(2E,5E)-7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}furo[3,2-g]chromen-7-one

CAS Registry Number

205115-74-8

SMILES

C\C(C\C=C\C(C)(C)OO)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

InChI Identifier

InChI=1S/C21H22O6/c1-14(5-4-10-21(2,3)27-23)8-11-25-20-18-16(9-12-24-18)13-15-6-7-17(22)26-19(15)20/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4+,14-8+

InChI Key

NNZMYFZCHMIZMN-OVXNXNIRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Benzofuran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Furan
Heteroaromatic compound
Hydroperoxide
Lactone
Peroxol
Ether
Alkyl hydroperoxide
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034836)
Cell membrane (HMDB: HMDB0034836)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034836)

Source

Exogenous

Exogenous (HMDB: HMDB0034836)

Food

Food (HMDB: HMDB0034836)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034836)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034836)

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	0.36 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	4.52	ALOGPS
logP	3.98	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.07 m³·mol⁻¹	ChemAxon
Polarizability	39.32 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.092	31661259
DarkChem	[M-H]-	191.889	31661259
DeepCCS	[M+H]+	189.964	30932474
DeepCCS	[M-H]-	187.606	30932474
DeepCCS	[M-2H]-	221.87	30932474
DeepCCS	[M+Na]+	197.64	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	190.4	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.	7.44 minutes	32390414
Predicted by Siyang on May 30, 2022	13.921 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2162.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	237.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	482.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	429.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	136.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1062.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	414.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1013.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	379.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	259.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	344.2 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lansiumarin B	C\C(C\C=C\C(C)(C)OO)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	3877.4	Standard polar	33892256
Lansiumarin B	C\C(C\C=C\C(C)(C)OO)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	2846.9	Standard non polar	33892256
Lansiumarin B	C\C(C\C=C\C(C)(C)OO)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	3018.3	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 - Lansiumarin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kdi-5359000000-2c4679a256681760fea1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansiumarin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansiumarin B 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 - Lansiumarin B 10V, Positive-QTOF	splash10-0079-0229000000-7879d263787fda277c28	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin B 20V, Positive-QTOF	splash10-00kr-2986000000-8f30ea39a563b3255c67	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin B 40V, Positive-QTOF	splash10-0udi-9840000000-70ba5444b1c9b4014bd0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin B 10V, Negative-QTOF	splash10-014i-0029000000-3adb46004eaed1be57bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin B 20V, Negative-QTOF	splash10-0udi-0396000000-b03689836b4ea15f2093	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin B 40V, Negative-QTOF	splash10-0a4i-0930000000-1be15e7331c549f4089d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin B 10V, Negative-QTOF	splash10-00kr-0009000000-b13525b6bd35f0f80a14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin B 20V, Negative-QTOF	splash10-0fy9-0659000000-64e4b78f5b16973bcf8c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin B 40V, Negative-QTOF	splash10-0udi-0390000000-5d66c703cb50ed7dbca0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin B 10V, Positive-QTOF	splash10-0udi-0092000000-c2010f232ad3f32dada7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin B 20V, Positive-QTOF	splash10-000i-0921000000-19972d28995c640db22c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin B 40V, Positive-QTOF	splash10-0fhi-4982000000-910d2c288dd3651a5b86	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB013402

KNApSAcK ID

C00058568

Chemspider ID

8674787

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10499386

PDB ID

Not Available

ChEBI ID

175760

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1845821

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Lansiumarin B (HMDB0034836)

MOL for HMDB0034836 (Lansiumarin B)

3D MOL for HMDB0034836 (Lansiumarin B)

3D SDF for HMDB0034836 (Lansiumarin B)

3D-SDF for HMDB0034836 (Lansiumarin B)

PDB for HMDB0034836 (Lansiumarin B)

3D PDB for HMDB0034836 (Lansiumarin B)

SMILES for HMDB0034836 (Lansiumarin B)

INCHI for HMDB0034836 (Lansiumarin B)

Structure for HMDB0034836 (Lansiumarin B)

3D Structure for HMDB0034836 (Lansiumarin B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra