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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:51:27 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036691

Secondary Accession Numbers

HMDB36691

Metabolite Identification

Common Name

3-Dehydronobilin

Description

3-Dehydronobilin belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Based on a literature review a significant number of articles have been published on 3-Dehydronobilin.

Structure

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

HMDB0036691
     RDKit          3D
3-Dehydronobilin
 49 50  0  0  0  0  0  0  0  0999 V2000
   -1.0030   -2.6900   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -2.4552   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -2.8306   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -3.4578   -2.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -2.4052   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -2.0203    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -1.1335    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.2185    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.5597    2.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    0.1519   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    0.0695   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.6118   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.7164   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    1.6003   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    2.7920   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    0.2960   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -0.3104   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -0.3237   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    0.3609    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    0.9957    1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    0.2549    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4536   -0.5280   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    0.8899    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443    1.6922    2.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -1.7221    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -2.3674   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -3.2459   -2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -3.0282    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -1.2534    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    0.6271    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -0.0018    3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    1.5416    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    1.1174   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.1633   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    2.6917   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    2.6926   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    2.9388    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    3.6923   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.3625   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    0.5704   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.3285    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771    0.1736   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -0.8665   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -1.3692    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    0.8314    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    2.5565    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    2.0897    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    1.0479    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -2.1374    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 17 25  1  0
 25  2  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END


  Mrv0541 02241211292D          

 25 26  0  0  0  0            999 V2000
   -2.5001    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -1.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -0.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036691

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C(=O)OC1C\C(C)=C\CC(=O)\C(C)=C\C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,16-18H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+

> <INCHI_KEY>
FKDIIXZIKCNXAT-QLDBJWRKSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.4016

> <EXACT_MASS>
344.162373878

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.758213303760144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,10-dimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.016658720000001

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.27613073846048

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.174302536685045

> <JCHEM_PKA_STRONGEST_BASIC>
-5.797414041467973

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
96.04009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10-dimethyl-3-methylidene-2,9-dioxo-3aH,4H,5H,8H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036691
     RDKit          3D
3-Dehydronobilin
 49 50  0  0  0  0  0  0  0  0999 V2000
   -1.0030   -2.6900   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -2.4552   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -2.8306   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -3.4578   -2.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -2.4052   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -2.0203    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -1.1335    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.2185    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.5597    2.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    0.1519   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    0.0695   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.6118   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.7164   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    1.6003   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    2.7920   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    0.2960   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -0.3104   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -0.3237   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    0.3609    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    0.9957    1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    0.2549    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4536   -0.5280   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    0.8899    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443    1.6922    2.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -1.7221    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -2.3674   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -3.2459   -2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -3.0282    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -1.2534    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    0.6271    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -0.0018    3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    1.5416    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    1.1174   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.1633   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    2.6917   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    2.6926   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    2.9388    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    3.6923   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.3625   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    0.5704   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.3285    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771    0.1736   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -0.8665   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -1.3692    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    0.8314    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    2.5565    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    2.0897    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    1.0479    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -2.1374    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 17 25  1  0
 25  2  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 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      -4.667   1.502   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.667  -0.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.333  -0.810   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.002  -0.040   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.002   1.502   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.333   2.270   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.669  -0.810   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.661  -0.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.661   1.502   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.669   2.270   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.351  -2.313   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.175  -2.475   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.797  -1.075   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.913   0.412   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.997   2.270   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.305  -0.759   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.946  -3.811   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.333  -2.352   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.003  -0.810   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.333   1.502   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.667   2.270   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.333  -0.040   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.003   1.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.667   3.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.003  -0.040   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    7                                                       
CONECT    5    6   10   14                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   15                                                  
CONECT   10    5    9                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13    8   12   16                                                  
CONECT   14    5                                                            
CONECT   15    9   20                                                       
CONECT   16   13                                                            
CONECT   17   12                                                            
CONECT   18    3                                                            
CONECT   19    2                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20   23   24                                                  
CONECT   22   20                                                            
CONECT   23   21   25                                                       
CONECT   24   21                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0036691
HETATM    1  C1  UNL     1      -1.003  -2.690  -1.894  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.139  -2.455  -1.277  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.490  -2.831  -1.669  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.728  -3.458  -2.748  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.401  -2.405  -0.711  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.651  -2.020   0.415  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.313  -1.133   1.354  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.232  -0.218   1.196  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.737   0.560   2.420  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.853   0.152  -0.062  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.156   0.069  -0.095  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.210   0.612  -1.313  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.226   1.716  -1.122  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.931   1.600  -1.206  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.045   2.792  -0.993  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.237   0.296  -1.507  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.135  -0.310  -0.203  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.574  -0.324  -0.162  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.301   0.361   0.800  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.661   0.996   1.639  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.744   0.255   0.714  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.454  -0.528  -0.325  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.477   0.890   1.610  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.844   1.692   2.678  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.277  -1.722   0.007  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.947  -2.367  -1.517  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.946  -3.246  -2.838  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.564  -3.028   0.978  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.959  -1.253   2.413  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.825   0.627   2.289  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.473  -0.002   3.339  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.290   1.542   2.504  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.043   1.117  -1.916  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.855  -0.163  -1.986  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.642   2.692  -0.890  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.916   2.693  -1.530  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.095   2.939   0.100  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.543   3.692  -1.378  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.849  -0.363  -2.156  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.634   0.570  -2.139  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.169   0.328   0.653  1.00  0.00           H  
HETATM   42  H17 UNL     1      -5.177   0.174  -0.829  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.778  -0.866  -1.134  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.011  -1.369   0.136  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.580   0.831   1.575  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.252   2.556   2.287  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.655   2.090   3.343  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.225   1.048   3.352  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.433  -2.137   0.779  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   25
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   25   28
CONECT    7    8    8   29
CONECT    8    9   10
CONECT    9   30   31   32
CONECT   10   11   11   12
CONECT   12   13   33   34
CONECT   13   14   14   35
CONECT   14   15   16
CONECT   15   36   37   38
CONECT   16   17   39   40
CONECT   17   18   25   41
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   23   23
CONECT   22   42   43   44
CONECT   23   24   45
CONECT   24   46   47   48
CONECT   25   49
END

HMDB0036691
     RDKit          3D
3-Dehydronobilin
 49 50  0  0  0  0  0  0  0  0999 V2000
   -1.0030   -2.6900   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -2.4552   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -2.8306   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -3.4578   -2.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -2.4052   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -2.0203    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -1.1335    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.2185    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.5597    2.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    0.1519   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    0.0695   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.6118   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.7164   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    1.6003   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    2.7920   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    0.2960   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -0.3104   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -0.3237   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    0.3609    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    0.9957    1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    0.2549    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4536   -0.5280   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    0.8899    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443    1.6922    2.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -1.7221    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -2.3674   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -3.2459   -2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -3.0282    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -1.2534    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    0.6271    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -0.0018    3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    1.5416    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    1.1174   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.1633   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    2.6917   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    2.6926   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    2.9388    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    3.6923   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.3625   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    0.5704   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.3285    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771    0.1736   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -0.8665   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -1.3692    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    0.8314    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    2.5565    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    2.0897    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    1.0479    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -2.1374    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 17 25  1  0
 25  2  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,10-Dimethyl-3-methylidene-2,9-dioxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₂₀H₂₄O₅

Average Molecular Weight

344.4016

Monoisotopic Molecular Weight

344.162373878

IUPAC Name

6,10-dimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate

Traditional Name

6,10-dimethyl-3-methylidene-2,9-dioxo-3aH,4H,5H,8H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

63529-14-6

SMILES

C\C=C(\C)C(=O)OC1C\C(C)=C\CC(=O)\C(C)=C\C2OC(=O)C(=C)C12

InChI Identifier

InChI=1S/C20H24O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,16-18H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+

InChI Key

FKDIIXZIKCNXAT-QLDBJWRKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Germacranolides and derivatives

Alternative Parents

Substituents

Germacranolide
Germacrane sesquiterpenoid
Sesquiterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Lactone
Ketone
Carboxylic acid ester
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036691)
Cell membrane (HMDB: HMDB0036691)

Cellular substructure

Extracellular (HMDB: HMDB0036691)
Membrane (HMDB: HMDB0036691)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036691)

Source

Endogenous

Endogenous (HMDB: HMDB0036691)

Plant

Plant (HMDB: HMDB0036691)

Animal

Animal (HMDB: HMDB0036691)

Exogenous

Food

Food (HMDB: HMDB0036691)

Herb and spice

Herb

Roman camomile (FooDB: FOOD00046)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036691)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036691)

Cellular process

Cell signaling (HMDB: HMDB0036691)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036691)

Role

Biological role

antitumor (HMDB: HMDB0036691)
Membrane stabilizer (HMDB: HMDB0036691)

Nutrient

Nutrient (HMDB: HMDB0036691)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036691)

Emulsifier (HMDB: HMDB0036691)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	205 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	14.57 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	0.023 g/L	ALOGPS
logP	3.19	ALOGPS
logP	4.02	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.04 m³·mol⁻¹	ChemAxon
Polarizability	35.76 Å³	ChemAxon
Number of Rings	2	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-2H]-	220.217	30932474
DeepCCS	[M+Na]+	195.42	30932474
AllCCS	[M+H]+	184.3	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	187.0	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	187.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Dehydronobilin	C\C=C(\C)C(=O)OC1C\C(C)=C\CC(=O)\C(C)=C\C2OC(=O)C(=C)C12	3705.8	Standard polar	33892256
3-Dehydronobilin	C\C=C(\C)C(=O)OC1C\C(C)=C\CC(=O)\C(C)=C\C2OC(=O)C(=C)C12	2573.2	Standard non polar	33892256
3-Dehydronobilin	C\C=C(\C)C(=O)OC1C\C(C)=C\CC(=O)\C(C)=C\C2OC(=O)C(=C)C12	2628.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Dehydronobilin,1TMS,isomer #1	C=C1C(=O)OC2/C=C(C)/C(O[Si](C)(C)C)=C/C=C(\C)CC(OC(=O)/C(C)=C\C)C12	2846.6	Semi standard non polar	33892256
3-Dehydronobilin,1TMS,isomer #1	C=C1C(=O)OC2/C=C(C)/C(O[Si](C)(C)C)=C/C=C(\C)CC(OC(=O)/C(C)=C\C)C12	2406.8	Standard non polar	33892256
3-Dehydronobilin,1TBDMS,isomer #1	C=C1C(=O)OC2/C=C(C)/C(O[Si](C)(C)C(C)(C)C)=C/C=C(\C)CC(OC(=O)/C(C)=C\C)C12	3053.5	Semi standard non polar	33892256
3-Dehydronobilin,1TBDMS,isomer #1	C=C1C(=O)OC2/C=C(C)/C(O[Si](C)(C)C(C)(C)C)=C/C=C(\C)CC(OC(=O)/C(C)=C\C)C12	2575.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dehydronobilin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kai-9032000000-275d5fb73e9f5ca7a0f0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dehydronobilin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydronobilin 10V, Positive-QTOF	splash10-0002-3059000000-ddaab2f0dd2ef979b913	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydronobilin 20V, Positive-QTOF	splash10-0032-9152000000-2501bf40adf2334fad3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydronobilin 40V, Positive-QTOF	splash10-0fsi-9210000000-16b49fceac282eb89e4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydronobilin 10V, Negative-QTOF	splash10-0006-1049000000-3c3fa14a3682f1071475	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydronobilin 20V, Negative-QTOF	splash10-0005-6096000000-a1b30547b95e9219cb08	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydronobilin 40V, Negative-QTOF	splash10-001a-9430000000-9abec1ed0dd653fa3720	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydronobilin 10V, Positive-QTOF	splash10-0002-0090000000-7bd2870eed539375aefa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydronobilin 20V, Positive-QTOF	splash10-0002-1190000000-bc266add0e756f89201a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydronobilin 40V, Positive-QTOF	splash10-00os-3190000000-7392f9be87fed855c018	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydronobilin 10V, Negative-QTOF	splash10-0005-9065000000-b15016ab15342df11caf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydronobilin 20V, Negative-QTOF	splash10-0002-9040000000-dc0ad5f590e8391f04fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydronobilin 40V, Negative-QTOF	splash10-0pb9-9050000000-ec0e5a17ba1a1ad5ff39	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015623

KNApSAcK ID

C00011800

Chemspider ID

35014203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752038

PDB ID

Not Available

ChEBI ID

174642

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856501

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Dehydronobilin (HMDB0036691)

MOL for HMDB0036691 (3-Dehydronobilin)

3D MOL for HMDB0036691 (3-Dehydronobilin)

3D SDF for HMDB0036691 (3-Dehydronobilin)

3D-SDF for HMDB0036691 (3-Dehydronobilin)

PDB for HMDB0036691 (3-Dehydronobilin)

3D PDB for HMDB0036691 (3-Dehydronobilin)

SMILES for HMDB0036691 (3-Dehydronobilin)

INCHI for HMDB0036691 (3-Dehydronobilin)

Structure for HMDB0036691 (3-Dehydronobilin)

3D Structure for HMDB0036691 (3-Dehydronobilin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra