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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:11 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029565

Secondary Accession Numbers

HMDB29565

Metabolite Identification

Common Name

Demethoxyfumitremorgin C

Description

Demethoxyfumitremorgin C belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Demethoxyfumitremorgin C is an extremely weak basic (essentially neutral) compound (based on its pKa). Production by Aspergillus fumigatus.

Structure

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


  Mrv0541 02241207422D          

 26 30  0  0  0  0            999 V2000
   -0.1652   -0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    0.2476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -0.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    2.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    1.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0029565
     RDKit          3D
Demethoxyfumitremorgin C
 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.5083    4.0923    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    3.0818    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    3.5273   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    1.7970    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    0.8183   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.4777    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.6638    0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -1.9969    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580   -2.6969    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -4.0753    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -4.7250    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -4.0096    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -2.6351    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -1.6980   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -1.8554   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.5340   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -0.6297   -1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.3147   -2.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.0021   -1.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -0.2033   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -0.0095    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    1.2497    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    1.1762   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.1477    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    1.7283    1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    0.4937   -0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825    4.3029    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    3.6829    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    5.0526    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    3.0813   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    4.6089   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    3.1785   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    1.5020    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    1.2034   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    0.0477    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -2.2096    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479   -4.6396    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059   -5.7934    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806   -4.4997   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -2.2211   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -2.5901   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -0.3926   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259   -1.2081   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    0.5656   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -0.8426    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.0854    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    2.1073    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    1.2964    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    2.0928   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26  5  1  0
 14  6  2  0
 26 16  1  0
 13  8  1  0
 23 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
M  END


  Mrv0541 02241207422D          

 26 30  0  0  0  0            999 V2000
   -0.1652   -0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    0.2476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -0.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    2.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    1.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029565

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC1N2C(CC3=C1NC1=C3C=CC=C1)C(=O)N1CCCC1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3

> <INCHI_KEY>
LQXCSIKDOISJTI-UHFFFAOYSA-N

> <FORMULA>
C21H23N3O2

> <MOLECULAR_WEIGHT>
349.4262

> <EXACT_MASS>
349.179026995

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.11002312202158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.270633594

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.79053622422078

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.183670647725453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.670354685124544

> <JCHEM_POLAR_SURFACE_AREA>
56.410000000000004

> <JCHEM_REFRACTIVITY>
100.10659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029565
     RDKit          3D
Demethoxyfumitremorgin C
 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.5083    4.0923    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    3.0818    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    3.5273   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    1.7970    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    0.8183   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.4777    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.6638    0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -1.9969    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580   -2.6969    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -4.0753    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -4.7250    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -4.0096    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -2.6351    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -1.6980   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -1.8554   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.5340   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -0.6297   -1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.3147   -2.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.0021   -1.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -0.2033   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -0.0095    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    1.2497    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    1.1762   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.1477    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    1.7283    1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    0.4937   -0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825    4.3029    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    3.6829    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    5.0526    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    3.0813   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    4.6089   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    3.1785   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    1.5020    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    1.2034   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    0.0477    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -2.2096    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479   -4.6396    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059   -5.7934    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806   -4.4997   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -2.2211   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -2.5901   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -0.3926   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259   -1.2081   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    0.5656   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -0.8426    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.0854    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    2.1073    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    1.2964    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    2.0928   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26  5  1  0
 14  6  2  0
 26 16  1  0
 13  8  1  0
 23 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.308  -1.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.308  -0.309   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.077   0.462   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.691   0.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.691   1.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.074   2.459   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.691   3.842   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.227   3.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.151   2.766   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.534   1.381   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.998   1.228   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.074  -0.001   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.459   2.766   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.459   4.305   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       3.691   1.998   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.227   2.459   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.151   1.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.227  -0.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.691   0.462   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.459  -0.309   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.459  -1.845   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.230  -4.305   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.537  -2.769   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.074  -2.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.077   1.998   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.308   2.766   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   20   25                                                  
CONECT    4    2    5   12                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12    4   11                                                       
CONECT   13   14   15   25                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   15   18   20                                                  
CONECT   20    3   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   22   24                                                  
CONECT   24   23                                                            
CONECT   25    3   13   26                                                  
CONECT   26    5   25                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0029565
HETATM    1  C1  UNL     1      -1.508   4.092   1.611  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.328   3.082   0.533  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.353   3.527  -0.888  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.145   1.797   0.808  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.969   0.818  -0.272  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.673  -0.478   0.004  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.900  -0.664   0.525  1.00  0.00           N  
HETATM    8  C7  UNL     1      -3.161  -1.997   0.610  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.258  -2.697   1.065  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.271  -4.075   1.043  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.161  -4.725   0.555  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.074  -4.010   0.104  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.042  -2.635   0.118  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.094  -1.698  -0.269  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.259  -1.855  -0.851  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.710  -0.534  -1.474  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.117  -0.630  -1.885  1.00  0.00           C  
HETATM   18  O1  UNL     1       2.397  -1.315  -2.907  1.00  0.00           O  
HETATM   19  N2  UNL     1       3.173   0.002  -1.200  1.00  0.00           N  
HETATM   20  C17 UNL     1       4.601  -0.203  -1.046  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.735  -0.010   0.468  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.920   1.250   0.670  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.874   1.176  -0.406  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.499   1.148   0.134  1.00  0.00           C  
HETATM   25  O2  UNL     1       1.269   1.728   1.220  1.00  0.00           O  
HETATM   26  N3  UNL     1       0.431   0.494  -0.521  1.00  0.00           N  
HETATM   27  H1  UNL     1      -2.582   4.303   1.778  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.075   3.683   2.543  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.014   5.053   1.338  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.220   3.081  -1.437  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.439   4.609  -0.976  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.420   3.179  -1.380  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.131   1.502   1.848  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.407   1.203  -1.230  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.596   0.048   0.837  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.143  -2.210   1.453  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.148  -4.640   1.407  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.106  -5.793   0.510  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.181  -4.500  -0.288  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.982  -2.221  -0.111  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.250  -2.590  -1.683  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.029  -0.393  -2.358  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.926  -1.208  -1.361  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.198   0.566  -1.559  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.178  -0.843   0.941  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.772   0.085   0.781  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.621   2.107   0.540  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.485   1.296   1.689  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.972   2.093  -1.032  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    4
CONECT    3   30   31   32
CONECT    4    5   33
CONECT    5    6   26   34
CONECT    6    7   14   14
CONECT    7    8   35
CONECT    8    9    9   13
CONECT    9   10   36
CONECT   10   11   11   37
CONECT   11   12   38
CONECT   12   13   13   39
CONECT   13   14
CONECT   14   15
CONECT   15   16   40   41
CONECT   16   17   26   42
CONECT   17   18   18   19
CONECT   19   20   23
CONECT   20   21   43   44
CONECT   21   22   45   46
CONECT   22   23   47   48
CONECT   23   24   49
CONECT   24   25   25   26
END

HMDB0029565
     RDKit          3D
Demethoxyfumitremorgin C
 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.5083    4.0923    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    3.0818    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    3.5273   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    1.7970    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    0.8183   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.4777    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.6638    0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -1.9969    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580   -2.6969    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -4.0753    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -4.7250    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -4.0096    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -2.6351    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -1.6980   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -1.8554   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.5340   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -0.6297   -1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.3147   -2.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.0021   -1.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -0.2033   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -0.0095    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    1.2497    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    1.1762   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.1477    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    1.7283    1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    0.4937   -0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825    4.3029    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    3.6829    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    5.0526    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    3.0813   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    4.6089   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    3.1785   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    1.5020    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    1.2034   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    0.0477    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -2.2096    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479   -4.6396    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059   -5.7934    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806   -4.4997   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -2.2211   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -2.5901   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -0.3926   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259   -1.2081   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    0.5656   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -0.8426    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.0854    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    2.1073    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    1.2964    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    2.0928   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26  5  1  0
 14  6  2  0
 26 16  1  0
 13  8  1  0
 23 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃N₃O₂

Average Molecular Weight

349.4262

Monoisotopic Molecular Weight

349.179026995

IUPAC Name

12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione

Traditional Name

12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CC1N2C(CC3=C1NC1=C3C=CC=C1)C(=O)N1CCCC1C2=O

InChI Identifier

InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3

InChI Key

LQXCSIKDOISJTI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029565)
Cytoplasm (HMDB: HMDB0029565)

Source

Endogenous

Endogenous (HMDB: HMDB0029565)

Exogenous

Food

Food (HMDB: HMDB0029565)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 - 212 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	2.16	ALOGPS
logP	2.27	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	15.18	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.41 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	100.11 m³·mol⁻¹	ChemAxon
Polarizability	39.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.436	31661259
DarkChem	[M-H]-	176.467	31661259
DeepCCS	[M+H]+	181.816	30932474
DeepCCS	[M-H]-	179.458	30932474
DeepCCS	[M-2H]-	213.457	30932474
DeepCCS	[M+Na]+	188.684	30932474
AllCCS	[M+H]+	185.4	32859911
AllCCS	[M+H-H2O]+	182.5	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	190.8	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Demethoxyfumitremorgin C	CC(C)=CC1N2C(CC3=C1NC1=C3C=CC=C1)C(=O)N1CCCC1C2=O	4440.1	Standard polar	33892256
Demethoxyfumitremorgin C	CC(C)=CC1N2C(CC3=C1NC1=C3C=CC=C1)C(=O)N1CCCC1C2=O	3350.1	Standard non polar	33892256
Demethoxyfumitremorgin C	CC(C)=CC1N2C(CC3=C1NC1=C3C=CC=C1)C(=O)N1CCCC1C2=O	3304.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Demethoxyfumitremorgin C,1TMS,isomer #1	CC(C)=CC1C2=C(CC3C(=O)N4CCCC4C(=O)N31)C1=CC=CC=C1N2[Si](C)(C)C	3293.9	Semi standard non polar	33892256
Demethoxyfumitremorgin C,1TMS,isomer #1	CC(C)=CC1C2=C(CC3C(=O)N4CCCC4C(=O)N31)C1=CC=CC=C1N2[Si](C)(C)C	3151.2	Standard non polar	33892256
Demethoxyfumitremorgin C,1TBDMS,isomer #1	CC(C)=CC1C2=C(CC3C(=O)N4CCCC4C(=O)N31)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3435.9	Semi standard non polar	33892256
Demethoxyfumitremorgin C,1TBDMS,isomer #1	CC(C)=CC1C2=C(CC3C(=O)N4CCCC4C(=O)N31)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3378.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Demethoxyfumitremorgin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fdk-9383000000-695d7e02cec2813426d1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethoxyfumitremorgin 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 - Demethoxyfumitremorgin C 10V, Positive-QTOF	splash10-0udi-0009000000-e84006998733bff3d587	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyfumitremorgin C 20V, Positive-QTOF	splash10-0udi-1129000000-0c1090781522cb865415	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyfumitremorgin C 40V, Positive-QTOF	splash10-00sl-9410000000-71353e6e6782d41e4ab4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyfumitremorgin C 10V, Negative-QTOF	splash10-0002-0009000000-6e8dee4f1eeaf56d0e92	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyfumitremorgin C 20V, Negative-QTOF	splash10-0002-8089000000-727c62dbda1e9c2f29a8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyfumitremorgin C 40V, Negative-QTOF	splash10-0gi0-9240000000-1b76350c30b5b78ebfa2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyfumitremorgin C 10V, Positive-QTOF	splash10-0udi-0009000000-8a185c71309ae313b695	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyfumitremorgin C 20V, Positive-QTOF	splash10-0udi-0009000000-18dfed6dcc06824df709	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyfumitremorgin C 40V, Positive-QTOF	splash10-0fk9-7941000000-be8a8649139d7b9a2686	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyfumitremorgin C 10V, Negative-QTOF	splash10-0002-0009000000-76bc3c7c4f366b304cef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyfumitremorgin C 20V, Negative-QTOF	splash10-0002-0709000000-52c77bba87dc64fdfc8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyfumitremorgin C 40V, Negative-QTOF	splash10-0f9t-1927000000-246ce4639b1debe16f25	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000720

KNApSAcK ID

C00016232

Chemspider ID

11438666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14019495

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Demethoxyfumitremorgin C (HMDB0029565)

MOL for HMDB0029565 (Demethoxyfumitremorgin C)

3D MOL for HMDB0029565 (Demethoxyfumitremorgin C)

3D SDF for HMDB0029565 (Demethoxyfumitremorgin C)

3D-SDF for HMDB0029565 (Demethoxyfumitremorgin C)

PDB for HMDB0029565 (Demethoxyfumitremorgin C)

3D PDB for HMDB0029565 (Demethoxyfumitremorgin C)

SMILES for HMDB0029565 (Demethoxyfumitremorgin C)

INCHI for HMDB0029565 (Demethoxyfumitremorgin C)

Structure for HMDB0029565 (Demethoxyfumitremorgin C)

3D Structure for HMDB0029565 (Demethoxyfumitremorgin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra