Np mrd loader

Showing NP-Card for D-Urobilin (NP0334729)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-10 19:42:39 UTC
Updated at2024-09-10 19:42:40 UTC
NP-MRD IDNP0334729
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-Urobilin
Description D-Urobilin was first documented in 2018 (PMID: 30489076). Based on a literature review very few articles have been published on D-Urobilin.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334729 (D-Urobilin)


  Mrv2104 05252322142D          

 43 46  0  0  0  0            999 V2000
   23.4113  -23.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873  -18.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6968  -22.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0433  -19.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2718  -19.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6741  -26.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1971  -20.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6345  -25.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1760  -22.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2476  -23.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9823  -23.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7379  -19.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3246  -25.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9683  -22.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2678  -22.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7239  -22.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0735  -20.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1478  -22.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7699  -26.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0708  -21.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0802  -24.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2786  -20.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1109  -21.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8095  -25.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6968  -22.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2228  -19.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2220  -27.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6282  -22.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9365  -28.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4434  -20.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8894  -26.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6601  -24.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7997  -23.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038  -21.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5546  -26.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -21.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4671  -24.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5533  -23.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2220  -27.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5086  -22.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8435  -22.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7635  -21.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5886  -21.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  1  0  0  0  0
  8 31  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 32  2  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 24  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 38  1  0  0  0  0
 16 23  1  0  0  0  0
 16 40  1  0  0  0  0
 17 43  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 42  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 27 29  2  0  0  0  0
 27 39  1  0  0  0  0
 28 33  2  0  0  0  0
 28 41  1  0  0  0  0
 30 36  1  0  0  0  0
 31 39  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  2  0  0  0  0
 37 38  2  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
Download

3D MOL for NP0334729 (D-Urobilin)

Download
3D SDF for NP0334729 (D-Urobilin)

  Mrv2104 05252322142D          

 43 46  0  0  0  0            999 V2000
   23.4113  -23.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873  -18.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6968  -22.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0433  -19.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2718  -19.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6741  -26.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1971  -20.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6345  -25.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1760  -22.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2476  -23.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9823  -23.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7379  -19.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3246  -25.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9683  -22.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2678  -22.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7239  -22.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0735  -20.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1478  -22.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7699  -26.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0708  -21.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0802  -24.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2786  -20.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1109  -21.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8095  -25.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6968  -22.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2228  -19.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2220  -27.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6282  -22.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9365  -28.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4434  -20.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8894  -26.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6601  -24.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7997  -23.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038  -21.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5546  -26.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -21.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4671  -24.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5533  -23.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2220  -27.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5086  -22.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8435  -22.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7635  -21.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5886  -21.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  1  0  0  0  0
  8 31  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 32  2  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 24  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 38  1  0  0  0  0
 16 23  1  0  0  0  0
 16 40  1  0  0  0  0
 17 43  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 42  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 27 29  2  0  0  0  0
 27 39  1  0  0  0  0
 28 33  2  0  0  0  0
 28 41  1  0  0  0  0
 30 36  1  0  0  0  0
 31 39  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  2  0  0  0  0
 37 38  2  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)\C=C1/N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-

> <INCHI_KEY>
DOKCNDVEPDZOJQ-MBTHVWNTNA-N

> <FORMULA>
C33H40N4O6

> <MOLECULAR_WEIGHT>
588.705

> <EXACT_MASS>
588.294785024

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
66.05419782416313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[(2Z)-3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_LOGP>
0.9430827435978266

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.473766416334231

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8791457150131743

> <JCHEM_PKA_STRONGEST_BASIC>
5.964669376872271

> <JCHEM_POLAR_SURFACE_AREA>
160.95

> <JCHEM_REFRACTIVITY>
166.30389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[(2Z)-3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-2-ylidene]methyl}-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334729 (D-Urobilin)
Download
PDB for NP0334729 (D-Urobilin)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  O   UNK     0      43.701 -43.699   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.256 -34.320   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      42.367 -41.388   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      37.414 -35.888   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.507 -36.871   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      40.458 -50.144   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      30.235 -39.004   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      38.518 -48.203   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      33.929 -41.995   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      35.929 -44.217   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      41.034 -43.699   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.977 -36.973   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.073 -46.957   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.941 -42.262   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.700 -42.929   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.218 -41.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.604 -38.379   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.409 -42.424   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.037 -50.144   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.265 -39.361   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.350 -46.261   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.253 -38.379   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.074 -40.535   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.978 -48.203   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.367 -42.929   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.883 -35.727   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.748 -52.113   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.639 -41.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.081 -52.883   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.828 -38.377   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.994 -49.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.699 -45.551   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.959 -43.072   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.567 -40.856   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.502 -49.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.797 -39.522   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.205 -45.230   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.366 -43.699   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.748 -50.573   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.683 -41.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.175 -41.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.159 -39.625   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.699 -39.625   0.000  0.00  0.00           C+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   23   30                                                       
CONECT    8   24   31                                                       
CONECT    9   40   41                                                       
CONECT   10   32   33                                                       
CONECT   11   15   25                                                       
CONECT   12   17   26                                                       
CONECT   13   24   32                                                       
CONECT   14   18   34                                                       
CONECT   15   11   38                                                       
CONECT   16   23   40                                                       
CONECT   17   12   43                                                       
CONECT   18   14                                                            
CONECT   19   35                                                            
CONECT   20   36                                                            
CONECT   21   37                                                            
CONECT   22   42                                                            
CONECT   23    7   16   34                                                  
CONECT   24    8   13   35                                                  
CONECT   25    1    3   11                                                  
CONECT   26    2    4   12                                                  
CONECT   27   29   39                                                       
CONECT   28   33   41                                                       
CONECT   29   27                                                            
CONECT   30    5    7   36                                                  
CONECT   31    6    8   39                                                  
CONECT   32   10   13   37                                                  
CONECT   33   10   28   38                                                  
CONECT   34   14   23   36                                                  
CONECT   35   19   24   39                                                  
CONECT   36   20   30   34                                                  
CONECT   37   21   32   38                                                  
CONECT   38   15   33   37                                                  
CONECT   39   27   31   35                                                  
CONECT   40    9   16   42                                                  
CONECT   41    9   28   43                                                  
CONECT   42   22   40   43                                                  
CONECT   43   17   41   42                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

Download
3D PDB for NP0334729 (D-Urobilin)
Download
SMILES for NP0334729 (D-Urobilin)
CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)\C=C1/N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O
Download
INCHI for NP0334729 (D-Urobilin)
InChI=1/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC33H40N4O6
Average Mass588.7050 Da
Monoisotopic Mass588.29479 Da
IUPAC Name3-(2-{[(2Z)-3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
Traditional Name3-(2-{[(2Z)-3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-2-ylidene]methyl}-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)\C=C1/N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O
InChI Identifier
InChI=1/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-
InChI KeyDOKCNDVEPDZOJQ-MBTHVWNTNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.94ChemAxon
pKa (Strongest Acidic)3.88ChemAxon
pKa (Strongest Basic)5.96ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area160.95 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity166.3 m³·mol⁻¹ChemAxon
Polarizability66.05 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUrobilin  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ghidinelli S, Abbate S, Boiadjiev SE, Lightner DA, Longhi G: l-Stercobilin-HCl and d-Urobilin-HCl. Analysis of Their Chiroptical and Conformational Properties by VCD, ECD, and CPL Experiments and MD and DFT Calculations. J Phys Chem B. 2018 Dec 27;122(51):12351-12362. doi: 10.1021/acs.jpcb.8b07954.  Epub 2018 Dec 17. [PubMed:30489076  ]