NP-MRD: Showing NP-Card for Cyclolinopeptide I (NP0048532)

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Record Information

Version

2.0

Created at

2022-03-17 20:57:56 UTC

Updated at

2022-03-17 20:57:56 UTC

NP-MRD ID

NP0048532

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclolinopeptide I

Description

Cyclolinopeptide I belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Cyclolinopeptide I is a very weakly acidic compound (based on its pKa). Outside of the human body, Cyclolinopeptide I has been detected, but not quantified in, a few different foods, such as fats and oils, flaxseeds, and tea. This could make cyclolinopeptide I a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221332D          

 75 80  0  0  1  0            999 V2000
    0.6845   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2460    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    1.8293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4731    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    2.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    3.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    3.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    4.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    3.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1347    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    1.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    2.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    2.3851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3050    2.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    3.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    1.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    2.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2338    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    0.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    1.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3586    0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333   -0.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    0.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132   -0.6328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5092   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -0.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0090   -2.5779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0831    2.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    0.0955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318   -0.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  5 39  1  0  0  0  0
 36 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 32 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 28 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 48 56  1  0  0  0  0
 24 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 20 64  1  6  0  0  0
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 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 65 70  1  0  0  0  0
  9 71  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
M  END


  Mrv0541 02241221332D          

 75 80  0  0  1  0            999 V2000
    0.6845   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2460    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    1.8293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4731    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    2.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    3.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5723    3.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3011    1.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    2.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    2.3851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3050    2.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    3.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    1.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    2.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2338    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    0.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7972    0.0955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318   -0.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  5 39  1  0  0  0  0
 36 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 32 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 28 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 48 56  1  0  0  0  0
 24 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 20 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 65 70  1  0  0  0  0
  9 71  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(23-26-74-5)48(65)59-42/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?/m0/s1

> <INCHI_KEY>
GJIDPIIOUZERFG-ONEWMBNISA-N

> <FORMULA>
C55H73N9O9S2

> <MOLECULAR_WEIGHT>
1068.353

> <EXACT_MASS>
1067.497266359

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
113.25750722300923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.117238862333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.86694063188291

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.47944173649727

> <JCHEM_POLAR_SURFACE_AREA>
256.87

> <JCHEM_REFRACTIVITY>
289.6151

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-12-isopropyl-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.278  -3.273   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.338  -2.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.836  -1.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.041  -0.472   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.266   1.161   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.459   1.392   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.408  -0.192   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.284   1.942   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.167   3.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.883   4.541   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.503   4.857   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.432   6.014   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.225   7.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.214   8.496   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.818   7.689   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.068   6.360   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.118   5.233   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.429   3.683   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.619   5.579   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.669   4.452   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.169   4.798   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.086   6.142   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       7.219   3.671   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.720   4.017   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.770   2.891   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.703   1.739   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      11.270   3.236   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      12.320   2.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.869   0.637   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.315  -0.077   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      10.369   0.291   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.918  -1.181   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.417  -1.527   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.114  -3.081   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       7.367  -0.400   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       5.867  -0.746   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.817   0.380   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.286   1.845   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       3.316   0.035   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       5.746  -2.311   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.924  -3.695   0.000  0.00  0.00           C+0
HETATM   42  S   UNK     0       3.750  -4.812   0.000  0.00  0.00           S+0
HETATM   43  C   UNK     0       4.749  -5.969   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.926  -2.467   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.698  -4.021   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.472  -2.756   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.871   2.400   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.272   3.928   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.730   5.363   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      14.229   6.419   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      15.702   5.969   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.022   6.761   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.369   6.014   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.395   4.474   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.075   3.682   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.728   4.429   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.159   5.517   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.671   5.836   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.122   7.308   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.623   7.654   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.673   6.527   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.222   5.055   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.721   4.709   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.152   5.959   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.070   7.051   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.569   6.706   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.519   7.832   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.970   9.305   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.471   9.651   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.520   8.524   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.448   2.804   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -2.299   1.418   0.000  0.00  0.00           C+0
HETATM   73  S   UNK     0      -1.488   0.178   0.000  0.00  0.00           S+0
HETATM   74  O   UNK     0      -2.113  -1.344   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       0.302   0.155   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   71                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   64                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   57                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   44                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    5                                                       
CONECT   40   36   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   32   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   28   48                                                       
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51   48                                                  
CONECT   57   24   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
CONECT   64   20   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   65                                                       
CONECT   71    9   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

View in JSmol

Synonyms

Value	Source
(3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-21-(2-methanesulphinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulphanyl)ethyl]-12-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one	Generator

Chemical Formula

C₅₅H₇₃N₉O₉S₂

Average Mass

1068.3530 Da

Monoisotopic Mass

1067.49727 Da

IUPAC Name

(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

Traditional Name

(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-12-isopropyl-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

CAS Registry Number

351417-18-0

SMILES

CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(C)C

InChI Identifier

InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(23-26-74-5)48(65)59-42/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?/m0/s1

InChI Key

GJIDPIIOUZERFG-ONEWMBNISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Linum usitatissimum	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Cyclic ketone
Ketone
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.66	ALOGPS
logP	2.12	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	256.87 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	289.62 m³·mol⁻¹	ChemAxon
Polarizability	113.26 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0036552

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015455

KNApSAcK ID

C00027048

Chemspider ID

552656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636981

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyclolinopeptide I (NP0048532)

MOL for NP0048532 (Cyclolinopeptide I)

3D MOL for NP0048532 (Cyclolinopeptide I)

3D SDF for NP0048532 (Cyclolinopeptide I)

3D-SDF for NP0048532 (Cyclolinopeptide I)

PDB for NP0048532 (Cyclolinopeptide I)

3D PDB for NP0048532 (Cyclolinopeptide I)

SMILES for NP0048532 (Cyclolinopeptide I)

INCHI for NP0048532 (Cyclolinopeptide I)

Structure for NP0048532 (Cyclolinopeptide I)

3D Structure for NP0048532 (Cyclolinopeptide I)