Showing metabocard for Bacillaene (MMDBc0024679)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 14:29:07 UTC
Update Date2022-08-31 06:49:54 UTC
Metabolite IDMMDBc0024679
Metabolite Identification
Common NameBacillaene
DescriptionDihydrobacillaene belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on Dihydrobacillaene.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb7eb6fa8>


  Mrv1652305152116292D          

 55 54  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -10.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250  -12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625  -12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500  -12.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000  -12.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625  -10.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -7.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875  -10.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125  -12.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 11  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 23  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27  4  1  0  0  0  0
 27 19  2  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  2  0  0  0  0
 30 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 31  1  0  0  0  0
 34 28  1  0  0  0  0
 35 22  1  4  0  0  0
 35 33  2  0  0  0  0
 36 29  1  4  0  0  0
 36 32  2  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
 43  7  1  0  0  0  0
 44  8  1  0  0  0  0
 45 10  1  0  0  0  0
 46 11  1  0  0  0  0
 47 12  1  0  0  0  0
 48 13  1  0  0  0  0
 49 14  1  0  0  0  0
 50 15  1  0  0  0  0
 51 17  1  0  0  0  0
 52 18  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecb7eb6fa8>

Download
3D SDF for #<Metabolite:0x00007fecb7eb6fa8>

  Mrv1652305152116292D          

 55 54  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -10.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250  -12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625  -12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500  -12.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000  -12.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625  -10.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -7.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875  -10.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125  -12.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 11  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 23  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27  4  1  0  0  0  0
 27 19  2  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  2  0  0  0  0
 30 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 31  1  0  0  0  0
 34 28  1  0  0  0  0
 35 22  1  4  0  0  0
 35 33  2  0  0  0  0
 36 29  1  4  0  0  0
 36 32  2  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
 43  7  1  0  0  0  0
 44  8  1  0  0  0  0
 45 10  1  0  0  0  0
 46 11  1  0  0  0  0
 47 12  1  0  0  0  0
 48 13  1  0  0  0  0
 49 14  1  0  0  0  0
 50 15  1  0  0  0  0
 51 17  1  0  0  0  0
 52 18  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024679

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCN=C(O)C(O)CC(C)C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/C)C(O)CC(O)=N\C(C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-8,10-15,17-21,25,28,30-31,37-38H,9,16,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/b8-7-,13-10+,15-14-,17-11+,20-12+,26-18+,27-19-,29-21-

> <INCHI_KEY>
VGZNPOHVJNZAOU-OISZERLPSA-N

> <FORMULA>
C34H50N2O6

> <MOLECULAR_WEIGHT>
582.782

> <EXACT_MASS>
582.366887338

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.89541442510924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7Z)-8-{[(4Z,6Z,8E,10E,12Z)-16-[(1,2-dihydroxy-4-methylpentylidene)amino]-1,3-dihydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaen-1-ylidene]amino}-2-methylnona-3,5,7-trienoic acid

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
2.0054453767222933

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.982609987842162

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6638805084769155

> <JCHEM_PKA_STRONGEST_BASIC>
12.71464864061713

> <JCHEM_POLAR_SURFACE_AREA>
142.94

> <JCHEM_REFRACTIVITY>
179.9170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7Z)-8-{[(4Z,6Z,8E,10E,12Z)-16-[(1,2-dihydroxy-4-methylpentylidene)amino]-1,3-dihydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaen-1-ylidene]amino}-2-methylnona-3,5,7-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecb7eb6fa8>
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PDB for #<Metabolite:0x00007fecb7eb6fa8>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.240 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.630 -20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.390 -20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.010 -22.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.550 -22.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.240 -21.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.620 -10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.390 -12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.390  -6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.390  -9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.930 -12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.320 -21.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.700 -21.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.700 -16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.700 -13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.860 -21.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.930 -20.005   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.930 -14.670   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.930 -17.338   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.630 -22.673   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      -7.700 -18.672   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      -5.390 -14.670   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.390 -17.338   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -13.860 -24.006   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -16.170 -22.673   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0      -5.390  -1.334   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.930  -4.001   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.240 -24.006   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.080  -5.335   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0     -12.320 -24.006   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0     -10.010 -20.005   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.080 -10.669   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.620 -13.337   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.930  -6.668   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.930  -9.336   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.700 -10.669   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0     -11.550 -20.005   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.930 -22.673   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8    9   43                                                  
CONECT    8    7   11   44                                                  
CONECT    9    7   16                                                       
CONECT   10   12   13   45                                                  
CONECT   11    8   17   46                                                  
CONECT   12   10   20   47                                                  
CONECT   13   10   21   48                                                  
CONECT   14   15   18   49                                                  
CONECT   15   14   19   50                                                  
CONECT   16    9   22                                                       
CONECT   17   11   26   51                                                  
CONECT   18   14   26   52                                                  
CONECT   19   15   27   53                                                  
CONECT   20   12   28   54                                                  
CONECT   21   13   29   55                                                  
CONECT   22   16   35                                                       
CONECT   23   25   31                                                       
CONECT   24   30   32                                                       
CONECT   25    1    2   23                                                  
CONECT   26    3   17   18                                                  
CONECT   27    4   19   30                                                  
CONECT   28    5   20   34                                                  
CONECT   29    6   21   36                                                  
CONECT   30   24   27   37                                                  
CONECT   31   23   33   38                                                  
CONECT   32   24   36   39                                                  
CONECT   33   31   35   40                                                  
CONECT   34   28   41   42                                                  
CONECT   35   22   33                                                       
CONECT   36   29   32                                                       
CONECT   37   30                                                            
CONECT   38   31                                                            
CONECT   39   32                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   34                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

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3D PDB for #<Metabolite:0x00007fecb7eb6fa8>
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SMILES for #<Metabolite:0x00007fecb7eb6fa8>
[H]\C(CCCN=C(O)C(O)CC(C)C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/C)C(O)CC(O)=N\C(C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(C)C(O)=O
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INCHI for #<Metabolite:0x00007fecb7eb6fa8>
InChI=1S/C34H50N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-8,10-15,17-21,25,28,30-31,37-38H,9,16,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/b8-7-,13-10+,15-14-,17-11+,20-12+,26-18+,27-19-,29-21-
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SynonymsNot Available
Molecular FormulaC34H50N2O6
Average Mass582.782
Monoisotopic Mass582.366887338
IUPAC Name(3E,5E,7Z)-8-{[(4Z,6Z,8E,10E,12Z)-16-[(1,2-dihydroxy-4-methylpentylidene)amino]-1,3-dihydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaen-1-ylidene]amino}-2-methylnona-3,5,7-trienoic acid
Traditional Name(3E,5E,7Z)-8-{[(4Z,6Z,8E,10E,12Z)-16-[(1,2-dihydroxy-4-methylpentylidene)amino]-1,3-dihydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaen-1-ylidene]amino}-2-methylnona-3,5,7-trienoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCN=C(O)C(O)CC(C)C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/C)C(O)CC(O)=N\C(C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(C)C(O)=O
InChI Identifier
InChI=1S/C34H50N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-8,10-15,17-21,25,28,30-31,37-38H,9,16,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/b8-7-,13-10+,15-14-,17-11+,20-12+,26-18+,27-19-,29-21-
InChI KeyVGZNPOHVJNZAOU-OISZERLPSA-N