Showing metabocard for Cereulide (MMDBc0002569)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:53:06 UTC
Update Date2022-08-31 06:19:31 UTC
Metabolite IDMMDBc0002569
Metabolite Identification
Common NameCereulide
DescriptionCereulide belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review a significant number of articles have been published on Cereulide.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4ce86190>


  Mrv1652305142122532D          

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M  END
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3D MOL for #<Metabolite:0x00007fdb4ce86190>

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3D SDF for #<Metabolite:0x00007fdb4ce86190>

  Mrv1652305142122532D          

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    3.4914   -2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.8724    0.0000 N   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
   -3.9039   -5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -3.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -7.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -5.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -6.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -6.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -4.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -7.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 22  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27  6  1  0  0  0  0
 27 24  1  0  0  0  0
 28  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  6  0  0  0
 35 20  1  6  0  0  0
 36 21  1  6  0  0  0
 37 22  1  6  0  0  0
 38 23  1  6  0  0  0
 39 24  1  6  0  0  0
 40 28  1  1  0  0  0
 41 29  1  1  0  0  0
 42 30  1  1  0  0  0
 43 31  1  1  0  0  0
 44 32  1  1  0  0  0
 45 33  1  1  0  0  0
 46 37  1  0  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 49 43  1  0  0  0  0
 50 44  1  0  0  0  0
 51 45  1  0  0  0  0
 52 34  1  0  0  0  0
 53 35  1  0  0  0  0
 54 36  1  0  0  0  0
 55 40  1  0  0  0  0
 56 41  1  0  0  0  0
 57 42  1  0  0  0  0
 58 34  1  0  0  0  0
 58 46  2  0  0  0  0
 59 35  1  0  0  0  0
 59 47  2  0  0  0  0
 60 36  1  0  0  0  0
 60 48  2  0  0  0  0
 61 40  1  0  0  0  0
 61 49  2  0  0  0  0
 62 41  1  0  0  0  0
 62 50  2  0  0  0  0
 63 42  1  0  0  0  0
 63 51  2  0  0  0  0
 46 64  1  4  0  0  0
 47 65  1  4  0  0  0
 48 66  1  4  0  0  0
 49 67  1  4  0  0  0
 50 68  1  4  0  0  0
 51 69  1  4  0  0  0
 70 52  2  0  0  0  0
 71 53  2  0  0  0  0
 72 54  2  0  0  0  0
 73 55  2  0  0  0  0
 74 56  2  0  0  0  0
 75 57  2  0  0  0  0
 76 37  1  0  0  0  0
 76 55  1  0  0  0  0
 77 39  1  0  0  0  0
 77 56  1  0  0  0  0
 78 38  1  0  0  0  0
 78 57  1  0  0  0  0
 79 44  1  0  0  0  0
 79 52  1  0  0  0  0
 80 43  1  0  0  0  0
 80 53  1  0  0  0  0
 81 45  1  0  0  0  0
 81 54  1  0  0  0  0
 34 82  1  1  0  0  0
 35 83  1  1  0  0  0
 36 84  1  1  0  0  0
 37 85  1  1  0  0  0
 38 86  1  1  0  0  0
 39 87  1  1  0  0  0
 40 88  1  6  0  0  0
 41 89  1  6  0  0  0
 42 90  1  6  0  0  0
 43 91  1  6  0  0  0
 44 92  1  6  0  0  0
 45 93  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002569

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC(=O)[C@@]([H])(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC(=O)[C@@]([H])(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C57H96N6O18/c1-25(2)22-37-46(64)58-34(19)52(70)79-44(32(15)16)50(68)62-41(29(9)10)56(74)77-39(24-27(5)6)48(66)60-36(21)54(72)81-45(33(17)18)51(69)63-42(30(11)12)57(75)78-38(23-26(3)4)47(65)59-35(20)53(71)80-43(31(13)14)49(67)61-40(28(7)8)55(73)76-37/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+/m1/s1

> <INCHI_KEY>
JWWAHGUHYLWQCQ-UHZBFKKDSA-N

> <FORMULA>
C57H96N6O18

> <MOLECULAR_WEIGHT>
1153.419

> <EXACT_MASS>
1152.678110275

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
123.52041156692941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-5,11,17,23,29,35-hexahydroxy-3,15,27-trimethyl-6,18,30-tris(2-methylpropyl)-9,12,21,24,33,36-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
11.941662214999997

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.129805974268868

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.737641231389189

> <JCHEM_PKA_STRONGEST_BASIC>
0.7610596433352225

> <JCHEM_POLAR_SURFACE_AREA>
353.34000000000003

> <JCHEM_REFRACTIVITY>
293.99459999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb4ce86190>
Download
PDB for #<Metabolite:0x00007fdb4ce86190>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.057 -13.956   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.057 -11.288   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.137 -11.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.827 -12.622   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.105  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.771   0.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.185  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.518  -6.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770 -15.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.437 -15.908   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.057  -5.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.057  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.850 -15.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540 -16.829   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.644   0.976   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.645  -8.621   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.311 -13.598   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      -5.747 -12.622   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.827  -9.955   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.287 -12.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.597 -11.288   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.185  -5.541   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.104 -15.138   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.287  -4.207   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.287  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.310 -15.496   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.311  -7.851   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.977 -12.828   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.977 -11.288   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.287  -9.955   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.851  -6.311   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.104 -13.598   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.747  -4.207   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.540 -14.162   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.540  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.747  -9.955   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.517 -11.288   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.977  -2.874   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.287  -4.207   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000 -14.162   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.311  -6.311   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.644 -13.598   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.851  -7.851   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.437 -12.828   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -4.977  -8.621   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       4.977 -11.288   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      -3.437  -2.874   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       6.517  -5.541   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -0.770 -12.828   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -7.287  -9.955   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       7.287 -12.622   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -6.384  -2.247   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.533  -3.302   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.161 -15.694   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       5.604   0.073   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -7.843  -6.472   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       4.549 -14.844   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -2.104   0.976   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       9.185  -8.621   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -4.771 -13.598   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       6.517  -8.621   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -3.437 -11.288   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       4.977  -2.874   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -4.977  -5.541   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       2.310 -12.828   0.000  0.00  0.00           O+0
HETATM   82  H   UNK     0       4.977   0.206   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.311  -9.391   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.311 -12.058   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.540   0.000   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.207 -12.622   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.057  -8.621   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.771  -2.104   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.851  -4.771   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.770 -14.368   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.517  -5.541   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.747  -1.540   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.080 -14.162   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8   28                                                            
CONECT    9   29                                                            
CONECT   10   29                                                            
CONECT   11   30                                                            
CONECT   12   30                                                            
CONECT   13   31                                                            
CONECT   14   31                                                            
CONECT   15   32                                                            
CONECT   16   32                                                            
CONECT   17   33                                                            
CONECT   18   33                                                            
CONECT   19   34                                                            
CONECT   20   35                                                            
CONECT   21   36                                                            
CONECT   22   25   37                                                       
CONECT   23   26   38                                                       
CONECT   24   27   39                                                       
CONECT   25    1    2   22                                                  
CONECT   26    3    4   23                                                  
CONECT   27    5    6   24                                                  
CONECT   28    7    8   40                                                  
CONECT   29    9   10   41                                                  
CONECT   30   11   12   42                                                  
CONECT   31   13   14   43                                                  
CONECT   32   15   16   44                                                  
CONECT   33   17   18   45                                                  
CONECT   34   19   52   58   82                                             
CONECT   35   20   53   59   83                                             
CONECT   36   21   54   60   84                                             
CONECT   37   22   46   76   85                                             
CONECT   38   23   47   78   86                                             
CONECT   39   24   48   77   87                                             
CONECT   40   28   55   61   88                                             
CONECT   41   29   56   62   89                                             
CONECT   42   30   57   63   90                                             
CONECT   43   31   49   80   91                                             
CONECT   44   32   50   79   92                                             
CONECT   45   33   51   81   93                                             
CONECT   46   37   58   64                                                  
CONECT   47   38   59   65                                                  
CONECT   48   39   60   66                                                  
CONECT   49   43   61   67                                                  
CONECT   50   44   62   68                                                  
CONECT   51   45   63   69                                                  
CONECT   52   34   70   79                                                  
CONECT   53   35   71   80                                                  
CONECT   54   36   72   81                                                  
CONECT   55   40   73   76                                                  
CONECT   56   41   74   77                                                  
CONECT   57   42   75   78                                                  
CONECT   58   34   46                                                       
CONECT   59   35   47                                                       
CONECT   60   36   48                                                       
CONECT   61   40   49                                                       
CONECT   62   41   50                                                       
CONECT   63   42   51                                                       
CONECT   64   46                                                            
CONECT   65   47                                                            
CONECT   66   48                                                            
CONECT   67   49                                                            
CONECT   68   50                                                            
CONECT   69   51                                                            
CONECT   70   52                                                            
CONECT   71   53                                                            
CONECT   72   54                                                            
CONECT   73   55                                                            
CONECT   74   56                                                            
CONECT   75   57                                                            
CONECT   76   37   55                                                       
CONECT   77   39   56                                                       
CONECT   78   38   57                                                       
CONECT   79   44   52                                                       
CONECT   80   43   53                                                       
CONECT   81   45   54                                                       
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  186    0
END

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3D PDB for #<Metabolite:0x00007fdb4ce86190>
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SMILES for #<Metabolite:0x00007fdb4ce86190>
[H][C@]1(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC(=O)[C@@]([H])(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC(=O)[C@@]([H])(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
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INCHI for #<Metabolite:0x00007fdb4ce86190>
InChI=1S/C57H96N6O18/c1-25(2)22-37-46(64)58-34(19)52(70)79-44(32(15)16)50(68)62-41(29(9)10)56(74)77-39(24-27(5)6)48(66)60-36(21)54(72)81-45(33(17)18)51(69)63-42(30(11)12)57(75)78-38(23-26(3)4)47(65)59-35(20)53(71)80-43(31(13)14)49(67)61-40(28(7)8)55(73)76-37/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+/m1/s1
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Synonyms
ValueSource
Cyclo(leu-ala-val-val)3MeSH
Cyclo(D-O-leu-D-ala-L-O-val-L-val)3MeSH
Molecular FormulaC57H96N6O18
Average Mass1153.419
Monoisotopic Mass1152.678110275
IUPAC Name(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-5,11,17,23,29,35-hexahydroxy-3,15,27-trimethyl-6,18,30-tris(2-methylpropyl)-9,12,21,24,33,36-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone
Traditional Name(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone
CAS Registry NumberNot Available
SMILES
[H][C@]1(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC(=O)[C@@]([H])(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC(=O)[C@@]([H])(C)N=C(O)[C@@]([H])(CC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
InChI Identifier
InChI=1S/C57H96N6O18/c1-25(2)22-37-46(64)58-34(19)52(70)79-44(32(15)16)50(68)62-41(29(9)10)56(74)77-39(24-27(5)6)48(66)60-36(21)54(72)81-45(33(17)18)51(69)63-42(30(11)12)57(75)78-38(23-26(3)4)47(65)59-35(20)53(71)80-43(31(13)14)49(67)61-40(28(7)8)55(73)76-37/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+/m1/s1
InChI KeyJWWAHGUHYLWQCQ-UHZBFKKDSA-N