MiMeDB: Showing metabocard for Ferricytochrome c (MMDBc0030445)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:08:33 UTC

Update Date

2022-08-31 17:51:14 UTC

Metabolite ID

MMDBc0030445

Metabolite Identification

Common Name

Ferricytochrome c

Description

Cytochrome c, or Cyt c, is a small heme protein and a component of the oxidative phosphorylation electron transport chain. The heme group of cytochrome c accepts electrons from the Cytochrome b-c1 complex (Complex III) and transfers electrons to the Cytochrome oxidase complex (Complex IV). Cyt c is capable of undergoing oxidation and reduction, but does not bind oxygen. Cytochrome c is a highly conserved protein across the spectrum of species, found in plants, animals, and many unicellular organisms. This, along with its small size (molecular weight about 12,000 daltons), makes it useful in studies of cladistics. Its primary structure consists of a chain of about 100 amino acids. (Wikipedia)

Structure

MOL SDF PDB SMILES InChI

      
  Mrv1533005191515382D          

 55 60  0  0  0  0            999 V2000
    3.0622    2.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    0.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    0.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    2.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    2.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    2.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    3.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    2.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737   -1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487   -1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7357   -0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2877   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0328   -2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258   -2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849   -2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3299   -3.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5230   -3.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9709   -2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3920   -2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9439   -3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6889   -3.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8818   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3382   -2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0946   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8398   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6268   -4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0748   -4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2409   -4.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    0.9059    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
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 28  1  0  0  0  0
 21 30  1  0  0  0  0
 17 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 32  1  0  0  0  0
 30 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 32 36  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 38 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 47  1  0  0  0  0
 40 44  1  0  0  0  0
 32 48  1  0  0  0  0
 33 49  1  0  0  0  0
 38 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
  1 26  1  0  0  0  0
  2 25  1  0  0  0  0
 10 24  1  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 27  1  0  0  0  0
 28 29  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 37 50  2  0  0  0  0
 46 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END

      
  Mrv1533005191515382D          

 55 60  0  0  0  0            999 V2000
    3.0622    2.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    0.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    0.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    2.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    2.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    2.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    3.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    2.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737   -1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487   -1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7357   -0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2877   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0328   -2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258   -2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849   -2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3299   -3.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5230   -3.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9709   -2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3920   -2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9439   -3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6889   -3.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8818   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3382   -2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0946   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8398   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6268   -4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0748   -4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2409   -4.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    0.9059    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
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 28  1  0  0  0  0
 21 30  1  0  0  0  0
 17 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 32  1  0  0  0  0
 30 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 32 36  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 38 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 47  1  0  0  0  0
 40 44  1  0  0  0  0
 32 48  1  0  0  0  0
 33 49  1  0  0  0  0
 38 51  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
  1 26  1  0  0  0  0
  2 25  1  0  0  0  0
 10 24  1  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 27  1  0  0  0  0
 28 29  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 37 50  2  0  0  0  0
 46 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030445

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CC\C=C(/C)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+

> <INCHI_KEY>
FHOKVOIILRHONR-ZVBGSRNCSA-N

> <FORMULA>
C42H68O13

> <MOLECULAR_WEIGHT>
780.993

> <EXACT_MASS>
780.46599225

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.74539087737504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-1,6,6,11,15-pentamethyl-14-[(5E)-6-methyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.2606045363333327

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432769145203924

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910526968141047

> <JCHEM_PKA_STRONGEST_BASIC>
-0.87054111317902

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
202.10580000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1,6,6,11,15-pentamethyl-14-[(5E)-6-methyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-MAY-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAY-15         0                                  
HETATM    1  C   UNK     0       5.716   4.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.382   3.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.382   2.368   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.716   1.598   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.050   2.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.050   3.908   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.049   1.598   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.611   0.857   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.316   1.690   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.316   3.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.018   4.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.352   3.230   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.352   1.690   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.018   0.920   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.686   0.920   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.019   1.690   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.353   0.921   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.686   1.691   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.020   0.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.354   1.691   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.688   0.921   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.685   4.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.018   5.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.649   4.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.049   4.678   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.716   6.218   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.383   4.678   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.383   1.598   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.717   2.367   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -11.688  -0.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.353  -0.619   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.933  -1.524   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.458  -2.989   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.918  -2.989   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.442  -1.524   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.440  -1.204   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -15.470  -2.348   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.995  -3.813   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.488  -4.133   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.025  -4.958   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.549  -6.422   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.043  -6.743   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.012  -5.598   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.532  -4.638   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.562  -5.782   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.086  -7.247   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.579  -7.567   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.254  -0.018   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.831  -4.396   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -16.977  -2.028   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -16.501  -3.493   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -16.103  -9.031   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -15.073  -7.887   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -19.116  -8.391   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -13.021   1.691   0.000  0.00  0.00           C+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    7    4                                                  
CONECT    4    3    5                                                       
CONECT    5    6   28    4                                                  
CONECT    6    1    5   27                                                  
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10   11    9   24                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   17   15                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   30   55                                                  
CONECT   22   12                                                            
CONECT   23   11                                                            
CONECT   24   10                                                            
CONECT   25    2                                                            
CONECT   26    1                                                            
CONECT   27    6                                                            
CONECT   28    5   29                                                       
CONECT   29   28                                                            
CONECT   30   21   32   35                                                  
CONECT   31   17                                                            
CONECT   32   33   30   36   48                                             
CONECT   33   32   34   39   49                                             
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   37   32                                                       
CONECT   37   36   38   50                                                  
CONECT   38   37   39   40   51                                             
CONECT   39   38   33   43                                                  
CONECT   40   41   38   44                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   39                                                       
CONECT   44   45   40                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   54                                                  
CONECT   47   46   41   52   53                                             
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   37                                                            
CONECT   51   38                                                            
CONECT   52   47                                                            
CONECT   53   47                                                            
CONECT   54   46                                                            
CONECT   55   21                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

Synonyms

Not Available

Molecular Formula

C₄₂H₆₈O₁₃

Average Mass

780.993

Monoisotopic Mass

780.46599225

IUPAC Name

5-hydroxy-1,6,6,11,15-pentamethyl-14-[(5E)-6-methyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one

Traditional Name

CAS Registry Number

9007-43-6

SMILES

CC(CC\C=C(/C)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+

InChI Key

FHOKVOIILRHONR-ZVBGSRNCSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dr-0001501900-322d7c529d547598fdbc	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-0201903200-1bc7dad8ab75b3346070	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ds-3601711900-323a08ca56d1c1a6e62d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-2411312900-f8d49b7e5c9270ab15d9	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03mi-4912300400-8c7f3ad3fd65569df1a9	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9410401000-38a2fe1ed61dae60c681	2016-09-14	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Ferricytochrome c (MMDBc0030445)

MOL for #<Metabolite:0x00007f53981070a0>

3D MOL for #<Metabolite:0x00007f53981070a0>

3D SDF for #<Metabolite:0x00007f53981070a0>

3D-SDF for #<Metabolite:0x00007f53981070a0>

PDB for #<Metabolite:0x00007f53981070a0>

3D PDB for #<Metabolite:0x00007f53981070a0>

SMILES for #<Metabolite:0x00007f53981070a0>

INCHI for #<Metabolite:0x00007f53981070a0>

Structure for #<Metabolite:0x00007f53981070a0>

3D Structure for #<Metabolite:0x00007f53981070a0>