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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:45:58 UTC

Update Date

2022-03-07 02:54:14 UTC

HMDB ID

HMDB0034838

Secondary Accession Numbers

HMDB34838

Metabolite Identification

Common Name

Lansiumarin C

Description

Lansiumarin C 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 C has been detected, but not quantified in, fruits. This could make lansiumarin C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lansiumarin C.

Structure

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

  Mrv0541 05061308052D          

 26 28  0  0  0  0            999 V2000
    2.8579    4.9500    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    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
   -1.3588    7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    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
   -5.0013    6.1875    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    5.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  0  0  0  0
 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0034838
     RDKit          3D
Lansiumarin C
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.8049    2.0306   -1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    1.0920   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    1.0354   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    0.1296   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -1.1781   -0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    0.2423    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -0.7449    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -0.4743    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    0.8190    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -1.3699    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.0988    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -1.1664   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -0.9215   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -1.9425   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -3.2413   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -3.8504   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -2.9064   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -1.6924   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793   -0.4190   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713    0.6144   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060    1.9132   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    2.8936   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    2.5505   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    3.5127   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    1.3230   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.3448   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    2.7550   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    2.0906   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -0.0391   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889    1.5838   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    1.4468   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.3815   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -1.2360   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    1.2613    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -0.1111    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -1.7831    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -0.6682    3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    1.3229    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.4873    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.7026    2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -2.3321    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.1742    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.9330    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -4.9282   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4352   -3.1195   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149   -0.1975   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    2.0790   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    3.9163   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 13  1  0
 18 14  1  0
 26 20  2  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
M  END

  Mrv0541 05061308052D          

 26 28  0  0  0  0            999 V2000
    2.8579    4.9500    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    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
   -1.3588    7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    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
   -5.0013    6.1875    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    5.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  0  0  0  0
 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034838

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12,17,22H,1,4,6,10H2,2-3H3/b14-8+

> <INCHI_KEY>
DBHLROWQWPSCQG-RIYZIHGNSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.30899244391706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.6328947183333327

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.098934320166187

> <JCHEM_PKA_STRONGEST_BASIC>
-1.439166808174536

> <JCHEM_POLAR_SURFACE_AREA>
68.9

> <JCHEM_REFRACTIVITY>
100.21669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034838
     RDKit          3D
Lansiumarin C
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.8049    2.0306   -1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    1.0920   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    1.0354   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    0.1296   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -1.1781   -0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    0.2423    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -0.7449    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -0.4743    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    0.8190    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -1.3699    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.0988    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -1.1664   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -0.9215   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -1.9425   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -3.2413   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -3.8504   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -2.9064   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -1.6924   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793   -0.4190   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713    0.6144   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060    1.9132   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    2.8936   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    2.5505   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    3.5127   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    1.3230   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.3448   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    2.7550   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    2.0906   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -0.0391   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889    1.5838   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    1.4468   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.3815   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -1.2360   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    1.2613    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -0.1111    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -1.7831    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -0.6682    3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    1.3229    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.4873    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.7026    2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -2.3321    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.1742    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.9330    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -4.9282   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4352   -3.1195   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149   -0.1975   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    2.0790   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    3.9163   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 13  1  0
 18 14  1  0
 26 20  2  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.536  13.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.631  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.536  11.074   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    6   14                                                       
CONECT    5    7   15                                                       
CONECT    6    4   17                                                       
CONECT    7    5   18                                                       
CONECT    8   10   14                                                       
CONECT    9   11   16                                                       
CONECT   10    8   25                                                       
CONECT   11    9   24                                                       
CONECT   12   15   16                                                       
CONECT   13    1    2   17                                                  
CONECT   14    3    4    8                                                  
CONECT   15    5   12   20                                                  
CONECT   16    9   12   19                                                  
CONECT   17    6   13   22                                                  
CONECT   18    7   23   26                                                  
CONECT   19   16   21   24                                                  
CONECT   20   15   21   26                                                  
CONECT   21   19   20   25                                                  
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   11   19                                                       
CONECT   25   10   21                                                       
CONECT   26   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0034838
HETATM    1  C1  UNL     1       3.805   2.031  -1.707  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.380   1.092  -0.974  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.861   1.035  -0.934  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.528   0.130  -0.218  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.817  -1.178  -0.597  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.828   0.242   1.270  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.948  -0.745   2.002  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.499  -0.474   1.777  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.860   0.819   2.162  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.688  -1.370   1.219  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.742  -1.099   0.999  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.123  -1.166  -0.355  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.462  -0.922  -0.642  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.408  -1.942  -0.671  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.272  -3.241  -0.455  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.427  -3.850  -0.583  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.381  -2.906  -0.900  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.733  -1.692  -0.956  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.179  -0.419  -1.226  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.271   0.614  -1.207  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.706   1.913  -1.478  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.743   2.894  -1.441  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.440   2.551  -1.146  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.603   3.513  -1.130  1.00  0.00           O  
HETATM   25  O5  UNL     1      -2.052   1.323  -0.894  1.00  0.00           O  
HETATM   26  C21 UNL     1      -2.943   0.345  -0.918  1.00  0.00           C  
HETATM   27  H1  UNL     1       4.402   2.755  -2.276  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.707   2.091  -1.751  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.167  -0.039  -1.098  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.289   1.584  -1.799  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.275   1.447  -0.002  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.455   0.381  -0.332  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.243  -1.236  -1.491  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.735   1.261   1.642  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.878  -0.111   1.392  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.147  -1.783   1.719  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.204  -0.668   3.094  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.376   1.323   1.306  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.680   1.487   2.500  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.099   0.703   2.947  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.086  -2.332   0.915  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.112  -0.174   1.430  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.306  -1.933   1.515  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.619  -4.928  -0.461  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.435  -3.120  -1.066  1.00  0.00           H  
HETATM   46  H20 UNL     1      -6.215  -0.197  -1.453  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.738   2.079  -1.696  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.050   3.916  -1.648  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3    4
CONECT    3   29   30   31
CONECT    4    5    6   32
CONECT    5   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   10   10
CONECT    9   38   39   40
CONECT   10   11   41
CONECT   11   12   42   43
CONECT   12   13
CONECT   13   14   14   26
CONECT   14   15   18
CONECT   15   16
CONECT   16   17   17   44
CONECT   17   18   45
CONECT   18   19   19
CONECT   19   20   46
CONECT   20   21   26   26
CONECT   21   22   22   47
CONECT   22   23   48
CONECT   23   24   24   25
CONECT   25   26
END

HMDB0034838
     RDKit          3D
Lansiumarin C
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.8049    2.0306   -1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    1.0920   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    1.0354   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    0.1296   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -1.1781   -0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    0.2423    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -0.7449    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -0.4743    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    0.8190    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -1.3699    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.0988    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -1.1664   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -0.9215   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -1.9425   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -3.2413   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -3.8504   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -2.9064   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -1.6924   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793   -0.4190   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713    0.6144   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060    1.9132   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    2.8936   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    2.5505   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    3.5127   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    1.3230   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.3448   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    2.7550   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    2.0906   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -0.0391   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889    1.5838   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    1.4468   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.3815   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -1.2360   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    1.2613    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -0.1111    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -1.7831    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -0.6682    3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    1.3229    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.4873    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.7026    2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -2.3321    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.1742    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.9330    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -4.9282   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4352   -3.1195   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149   -0.1975   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    2.0790   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    3.9163   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 13  1  0
 18 14  1  0
 26 20  2  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₅

Average Molecular Weight

354.3964

Monoisotopic Molecular Weight

354.146723814

IUPAC Name

9-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

9-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one

CAS Registry Number

205115-75-9

SMILES

CC(=C)C(O)CC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

InChI Identifier

InChI=1S/C21H22O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12,17,22H,1,4,6,10H2,2-3H3/b14-8+

InChI Key

DBHLROWQWPSCQG-RIYZIHGNSA-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
Fatty alcohol
Alkyl aryl ether
Pyranone
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Furan
Secondary alcohol
Lactone
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034838)
Cell membrane (HMDB: HMDB0034838)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034838)

Source

Exogenous

Exogenous (HMDB: HMDB0034838)

Food

Food (HMDB: HMDB0034838)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034838)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034838)

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	1.56 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	0.022 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.63	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	18.1	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.22 m³·mol⁻¹	ChemAxon
Polarizability	38.31 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]+	183.659	31661259
DarkChem	[M-H]-	181.793	31661259
DeepCCS	[M+H]+	181.12	30932474
DeepCCS	[M-H]-	178.762	30932474
DeepCCS	[M-2H]-	212.872	30932474
DeepCCS	[M+Na]+	188.713	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	182.2	32859911
AllCCS	[M+NH4]+	187.7	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lansiumarin C	CC(=C)C(O)CC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	3929.3	Standard polar	33892256
Lansiumarin C	CC(=C)C(O)CC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	2889.9	Standard non polar	33892256
Lansiumarin C	CC(=C)C(O)CC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	3079.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lansiumarin C,1TMS,isomer #1	C=C(C)C(CC/C(C)=C/COC1=C2OC=CC2=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2991.3	Semi standard non polar	33892256
Lansiumarin C,1TBDMS,isomer #1	C=C(C)C(CC/C(C)=C/COC1=C2OC=CC2=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3194.9	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 - Lansiumarin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-00rf-9076000000-d7d683c1344f952078df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansiumarin C GC-MS (1 TMS) - 70eV, Positive	splash10-007c-9464200000-d38b1d5ee703068f78dc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansiumarin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansiumarin C 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 C 10V, Positive-QTOF	splash10-052r-0219000000-7e9a188589f28d0b4f75	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin C 20V, Positive-QTOF	splash10-0k9i-8966000000-00cc36cfab2a06544c24	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin C 40V, Positive-QTOF	splash10-0g4i-9220000000-673c1b73cb2221cf23ff	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin C 10V, Negative-QTOF	splash10-0udi-0029000000-a341526b8d47d474a2c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin C 20V, Negative-QTOF	splash10-0udi-0395000000-9d7be696162f0d8ebde7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin C 40V, Negative-QTOF	splash10-0a4i-0920000000-799ef54fd04b9c5c061f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin C 10V, Positive-QTOF	splash10-0udi-0095000000-09d2ed88e06856015b48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin C 20V, Positive-QTOF	splash10-000i-2952000000-7c6ab2fc3d8706629674	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin C 40V, Positive-QTOF	splash10-0019-4953000000-25c160121c1508fb1372	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin C 10V, Negative-QTOF	splash10-0udr-0019000000-c7f1fe8ff42611167dda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin C 20V, Negative-QTOF	splash10-0udi-2698000000-7d02233487c7292ebbc1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin C 40V, Negative-QTOF	splash10-0udi-0590000000-4b9b54c7ef6e5634f3a1	2021-09-22	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

FDB013404

KNApSAcK ID

C00058569

Chemspider ID

8673721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10498320

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1845841

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 C (HMDB0034838)

MOL for HMDB0034838 (Lansiumarin C)

3D MOL for HMDB0034838 (Lansiumarin C)

3D SDF for HMDB0034838 (Lansiumarin C)

3D-SDF for HMDB0034838 (Lansiumarin C)

PDB for HMDB0034838 (Lansiumarin C)

3D PDB for HMDB0034838 (Lansiumarin C)

SMILES for HMDB0034838 (Lansiumarin C)

INCHI for HMDB0034838 (Lansiumarin C)

Structure for HMDB0034838 (Lansiumarin C)

3D Structure for HMDB0034838 (Lansiumarin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra