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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:54:53 UTC

Update Date

2022-03-07 02:55:50 UTC

HMDB ID

HMDB0038590

Secondary Accession Numbers

HMDB38590

Metabolite Identification

Common Name

Buntanine

Description

Buntanine belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Buntanine has been detected, but not quantified in, citrus and pummelos (Citrus maxima). This could make buntanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Buntanine.

Structure

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

  Mrv0541 05061310322D          

 26 28  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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   -0.4125    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
   -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   -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
    2.8579    0.0000    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0038590
     RDKit          3D
Buntanine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.6778   -0.8628   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604   -0.1331    0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    0.8250    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    2.1367    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8710    2.3952    0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    3.1671   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    2.9281   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    1.6438   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4591   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    2.4622   -0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.2115   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.0258   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    0.9472   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -1.3419   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -1.5967   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -0.4675   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    0.1563   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109   -0.3030    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299    1.2952   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -2.3377    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -3.6549    0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -2.0999    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -0.8282    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.6109    0.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -1.7253    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.6089    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -0.8199   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -1.9147   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7281   -0.4814   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3063    3.2763    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    4.1572   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    3.7469   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.8853   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -2.4583   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -1.8663    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -0.1557   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450   -1.3623    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -0.1850    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1970    0.3043    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.8469   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    1.9047    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.8943   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -3.8524    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -2.9110    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -2.4121    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -1.4406    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -2.4050   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26  3  1  0
 26  8  2  0
 23 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
M  END

  Mrv0541 05061310322D          

 26 28  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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   -0.4125    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
   -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   -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
    2.8579    0.0000    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038590

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3

> <INCHI_KEY>
XUUGIWDILRFFER-UHFFFAOYSA-N

> <FORMULA>
C20H21NO5

> <MOLECULAR_WEIGHT>
355.3844

> <EXACT_MASS>
355.141972787

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.223571974631746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-en-1-yl)-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.433154647

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.580601123034848

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.800711992791222

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6671439672867767

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
100.60709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buntanine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038590
     RDKit          3D
Buntanine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.6778   -0.8628   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604   -0.1331    0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    0.8250    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    2.1367    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8710    2.3952    0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    3.1671   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    2.9281   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    1.6438   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4591   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    2.4622   -0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.2115   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.0258   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    0.9472   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -1.3419   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -1.5967   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -0.4675   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    0.1563   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109   -0.3030    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299    1.2952   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -2.3377    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -3.6549    0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -2.0999    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -0.8282    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.6109    0.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -1.7253    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.6089    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -0.8199   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -1.9147   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7281   -0.4814   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3063    3.2763    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    4.1572   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    3.7469   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.8853   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -2.4583   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -1.8663    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -0.1557   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450   -1.3623    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -0.1850    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1970    0.3043    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.8469   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    1.9047    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.8943   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -3.8524    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -2.9110    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -2.4121    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -1.4406    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -2.4050   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26  3  1  0
 26  8  2  0
 23 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  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      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   21                                                            
CONECT    4   26                                                            
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    8   12                                                       
CONECT    8    7   14                                                       
CONECT    9   13   15                                                       
CONECT   10    1    2    5                                                  
CONECT   11    6   15   18                                                  
CONECT   12    7   17   19                                                  
CONECT   13    9   16   21                                                  
CONECT   14    8   20   22                                                  
CONECT   15    9   11   23                                                  
CONECT   16   13   18   19                                                  
CONECT   17   12   20   21                                                  
CONECT   18   11   16   24                                                  
CONECT   19   12   16   25                                                  
CONECT   20   14   17   26                                                  
CONECT   21    3   13   17                                                  
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26    4   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038590
HETATM    1  C1  UNL     1      -5.678  -0.863  -0.477  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.960  -0.133   0.512  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.045   0.825   0.244  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.527   2.137   0.061  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.871   2.395   0.165  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.664   3.167  -0.223  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.313   2.928  -0.332  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.826   1.644  -0.153  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.473   1.459  -0.286  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.255   2.462  -0.550  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.056   0.212  -0.131  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.404  -0.026  -0.277  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.302   0.947  -0.557  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.905  -1.342  -0.131  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.358  -1.597  -0.284  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.096  -0.468  -0.888  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.069   0.156  -0.225  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.411  -0.303   1.150  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.830   1.295  -0.799  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.025  -2.338   0.150  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.436  -3.655   0.307  1.00  0.00           O  
HETATM   22  C17 UNL     1      -0.328  -2.100   0.297  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.834  -0.828   0.163  1.00  0.00           C  
HETATM   24  N1  UNL     1      -2.185  -0.611   0.293  1.00  0.00           N  
HETATM   25  C19 UNL     1      -2.983  -1.725   0.721  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.713   0.609   0.136  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.241  -0.820  -1.471  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.725  -1.915  -0.144  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.728  -0.481  -0.415  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.306   3.276   0.054  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.080   4.157  -0.355  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.643   3.747  -0.557  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.224   1.885  -0.697  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.456  -2.458  -0.982  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.830  -1.866   0.687  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.831  -0.156  -1.890  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.745  -1.362   1.178  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.505  -0.185   1.785  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.197   0.304   1.603  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.708   0.847  -1.326  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.258   1.905   0.037  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.266   1.894  -1.517  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.419  -3.852   0.203  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.006  -2.911   0.490  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.365  -2.412   1.418  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.756  -1.441   1.510  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.334  -2.405  -0.043  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5    6
CONECT    5   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9   26   26
CONECT    9   10   10   11
CONECT   11   12   12   23
CONECT   12   13   14
CONECT   13   33
CONECT   14   15   20   20
CONECT   15   16   34   35
CONECT   16   17   17   36
CONECT   17   18   19
CONECT   18   37   38   39
CONECT   19   40   41   42
CONECT   20   21   22
CONECT   21   43
CONECT   22   23   23   44
CONECT   23   24
CONECT   24   25   26
CONECT   25   45   46   47
END

HMDB0038590
     RDKit          3D
Buntanine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.6778   -0.8628   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604   -0.1331    0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    0.8250    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    2.1367    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8710    2.3952    0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    3.1671   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    2.9281   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    1.6438   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4591   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    2.4622   -0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.2115   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.0258   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    0.9472   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -1.3419   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -1.5967   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -0.4675   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    0.1563   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109   -0.3030    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299    1.2952   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -2.3377    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -3.6549    0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -2.0999    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -0.8282    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.6109    0.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -1.7253    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.6089    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -0.8199   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -1.9147   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7281   -0.4814   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3063    3.2763    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    4.1572   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    3.7469   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.8853   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -2.4583   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -1.8663    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -0.1557   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450   -1.3623    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -0.1850    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1970    0.3043    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.8469   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    1.9047    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.8943   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -3.8524    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -2.9110    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -2.4121    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -1.4406    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -2.4050   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26  3  1  0
 26  8  2  0
 23 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,6-Trihydroxy-5-methoxy-10-methyl-2-prenylacridone	HMDB

Chemical Formula

C₂₀H₂₁NO₅

Average Molecular Weight

355.3844

Monoisotopic Molecular Weight

355.141972787

IUPAC Name

1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-en-1-yl)-9,10-dihydroacridin-9-one

Traditional Name

buntanine

CAS Registry Number

119116-85-7

SMILES

COC1=C(O)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O)=C1C2=O

InChI Identifier

InChI=1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3

InChI Key

XUUGIWDILRFFER-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Dihydroquinolone
Dihydroquinoline
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Polyol
Ether
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acridines (CHEBI:3214 )
Acridone alkaloids (C10653 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038590)
Cell membrane (HMDB: HMDB0038590)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038590)

Source

Exogenous

Exogenous (HMDB: HMDB0038590)

Food

Food (HMDB: HMDB0038590)

Fruit

Citrus

Pummelo (FooDB: FOOD00055)
Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0038590)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038590)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	247 - 249 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.12 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	0.052 g/L	ALOGPS
logP	3.12	ALOGPS
logP	4.43	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.61 m³·mol⁻¹	ChemAxon
Polarizability	38.22 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
DeepCCS	[M+H]+	183.921	30932474
DeepCCS	[M-H]-	181.563	30932474
DeepCCS	[M-2H]-	215.406	30932474
DeepCCS	[M+Na]+	190.633	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.5	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Buntanine	COC1=C(O)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O)=C1C2=O	4088.1	Standard polar	33892256
Buntanine	COC1=C(O)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O)=C1C2=O	2720.7	Standard non polar	33892256
Buntanine	COC1=C(O)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O)=C1C2=O	3432.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Buntanine,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O)=C1C2=O	3255.6	Semi standard non polar	33892256
Buntanine,1TMS,isomer #2	COC1=C(O)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C1C2=O	3258.9	Semi standard non polar	33892256
Buntanine,1TMS,isomer #3	COC1=C(O)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C1C2=O	3222.3	Semi standard non polar	33892256
Buntanine,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C1C2=O	3130.2	Semi standard non polar	33892256
Buntanine,2TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C1C2=O	3148.5	Semi standard non polar	33892256
Buntanine,2TMS,isomer #3	COC1=C(O)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C1C2=O	3150.8	Semi standard non polar	33892256
Buntanine,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C1C2=O	3104.8	Semi standard non polar	33892256
Buntanine,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O)=C1C2=O	3486.9	Semi standard non polar	33892256
Buntanine,1TBDMS,isomer #2	COC1=C(O)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C1C2=O	3461.1	Semi standard non polar	33892256
Buntanine,1TBDMS,isomer #3	COC1=C(O)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	3433.0	Semi standard non polar	33892256
Buntanine,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	3573.1	Semi standard non polar	33892256
Buntanine,2TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C1C2=O	3619.6	Semi standard non polar	33892256
Buntanine,2TBDMS,isomer #3	COC1=C(O)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	3584.4	Semi standard non polar	33892256
Buntanine,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	3733.2	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 - Buntanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-1119000000-e159469c355c8b5dde0f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buntanine GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-1000290000-c54d256871dee8ee1c2f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buntanine 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 - Buntanine 10V, Positive-QTOF	splash10-0a4i-0009000000-7ec7d77b94c948dc6248	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buntanine 20V, Positive-QTOF	splash10-0pvi-2019000000-9d5fd7fdabbbc5bc3ccd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buntanine 40V, Positive-QTOF	splash10-0gb9-7192000000-80da254be5d7155b3a1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buntanine 10V, Negative-QTOF	splash10-0udi-0009000000-523b9c6b7fe572bf59f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buntanine 20V, Negative-QTOF	splash10-0udi-0019000000-d0a80da07ac104e972cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buntanine 40V, Negative-QTOF	splash10-0ac9-1195000000-ff8ca9f3a48b05baa0f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buntanine 10V, Positive-QTOF	splash10-0pb9-0009000000-2d36164995185086ca18	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buntanine 20V, Positive-QTOF	splash10-0udi-0019000000-6b1ae821cc9f7e231eca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buntanine 40V, Positive-QTOF	splash10-007k-0091000000-4194f920c33ba873c3a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buntanine 10V, Negative-QTOF	splash10-0udi-0009000000-67797024655abe3b88c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buntanine 20V, Negative-QTOF	splash10-0udi-0009000000-27edf5127af556bdddc9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buntanine 40V, Negative-QTOF	splash10-0f76-1094000000-5344b31f7d4198e5b5e1	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281838

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869661

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 Buntanine (HMDB0038590)

MOL for HMDB0038590 (Buntanine)

3D MOL for HMDB0038590 (Buntanine)

3D SDF for HMDB0038590 (Buntanine)

3D-SDF for HMDB0038590 (Buntanine)

PDB for HMDB0038590 (Buntanine)

3D PDB for HMDB0038590 (Buntanine)

SMILES for HMDB0038590 (Buntanine)

INCHI for HMDB0038590 (Buntanine)

Structure for HMDB0038590 (Buntanine)

3D Structure for HMDB0038590 (Buntanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra