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Showing metabocard for (1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone (HMDB0260089)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 23:36:16 UTC
Update Date2021-09-26 23:18:02 UTC
HMDB IDHMDB0260089
Secondary Accession NumbersNone
Metabolite Identification
Common Name(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone
Description4-benzyl-7-[(1H-indol-3-yl)methyl]-16-(2-methylpropyl)-13-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosa-2,5,8,11,14,17,20-heptaene-3,6,9,12,15,18,21-heptol belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 4-benzyl-7-[(1H-indol-3-yl)methyl]-16-(2-methylpropyl)-13-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosa-2,5,8,11,14,17,20-heptaene-3,6,9,12,15,18,21-heptol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,4s,7s,10r,13r,16s)-13-(1h-indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0260089 ((1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone)


  Mrv1652309122101362D          

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M  END
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3D MOL for HMDB0260089 ((1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone)

HMDB0260089
     RDKit          3D
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methy...
102106  0  0  0  0  0  0  0  0999 V2000
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    1.7971    2.7661   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    1.6748    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    3.7542    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4869    6.0237    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    7.8924   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    7.5026   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6828    3.3900   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    4.4649   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 54102  1  0
M  END
Download

3D SDF for HMDB0260089 ((1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone)


  Mrv1652309122101362D          

 54 58  0  0  0  0            999 V2000
    1.8376    5.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    6.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    5.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    4.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    5.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    4.7196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    3.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1983    3.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5591    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2127    1.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    1.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0441    0.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    0.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    2.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    3.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4000   -0.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5138   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2924    5.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1338    5.6701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4625    6.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
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 49 50  2  0  0  0  0
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  9 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260089

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=CNC3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)

> <INCHI_KEY>
CFDNUNSOUUFTQO-UHFFFAOYSA-N

> <FORMULA>
C38H48N8O7S

> <MOLECULAR_WEIGHT>
760.91

> <EXACT_MASS>
760.336667092

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
80.29939648486265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-benzyl-7-[(1H-indol-3-yl)methyl]-16-(2-methylpropyl)-13-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.34442792299999786

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.721415991853751

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.304854564349416

> <JCHEM_POLAR_SURFACE_AREA>
219.48999999999998

> <JCHEM_REFRACTIVITY>
200.90789999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0260089 ((1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone)

HMDB0260089
     RDKit          3D
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methy...
102106  0  0  0  0  0  0  0  0999 V2000
   -4.7667   -7.0874   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924   -6.1288    1.3201 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300   -4.7061    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -3.7178    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -2.5039   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406   -1.6061   -1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -0.2214   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    0.3171   -2.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    0.7299    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785    0.5905    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    1.4414    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    1.1927    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250    2.8971    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    2.0881   -0.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    2.9178   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482    4.1560   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    2.4400   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    2.2680   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    1.1091   -2.4387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -0.2137   -1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -1.1147   -2.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.7076   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -2.1246   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -3.1402   -0.8114 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9862   -3.7907    3.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -2.4545    3.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -1.7793    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -2.4018    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    1.0299   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    1.1456   -2.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    2.1481   -0.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    2.5922    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    3.3857    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    4.5348   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    5.8030    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    6.8973   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    6.6906   -1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    5.4134   -2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017    4.3688   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    3.3525    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    3.9999    1.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    3.4802   -0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403   -8.1048   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8452   -7.1038   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   -6.5768   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -5.0359    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -4.2107    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -4.1967   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -3.3742    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -2.1333    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144   -2.1038   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    0.4249    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770    0.7791   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -0.4747    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    1.0764    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    1.5543    2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090    0.1504    3.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    1.8134    3.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004    3.0278    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    3.4869    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3164    3.3032    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719    2.5207   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    1.5598    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    2.3189   -2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    3.2008   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    1.3167   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.7323   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -0.1217    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -2.2754    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -4.1282   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -1.1890   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.3602    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    0.1511   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -0.4966   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115   -3.1756   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -5.1365   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -5.5145    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -4.3229    4.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.9699    4.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056   -0.7249    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    2.7661   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    1.6748    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    3.7542    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736    2.7472    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    6.0237    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    7.8924   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    7.5026   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    5.2543   -2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    3.3900   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    4.4649   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 30 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 44 52  1  0
 52 53  2  0
 52 54  1  0
 25  5  1  0
 40 32  1  0
 51 46  1  0
 54 17  1  0
 40 35  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
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 48 98  1  0
 49 99  1  0
 50100  1  0
 51101  1  0
 54102  1  0
M  END
Download

PDB for HMDB0260089 ((1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       3.430  10.389   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.952  10.868   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.672  12.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.401  10.089   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.319   8.678   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.817   9.041   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.976  10.657   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      10.330   8.810   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.519   7.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.798   6.296   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.437   6.168   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      11.092   4.887   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.727   4.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.510   2.892   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.035   2.147   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.618   0.698   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.302   2.497   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.795   4.009   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.283   4.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.732   6.146   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.132   6.369   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       6.133   7.668   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       7.864   3.648   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.241   2.286   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.081   2.813   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.920   0.731   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       7.549   0.421   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.195   1.363   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.371   1.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.523   3.167   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       7.454   4.712   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.898   5.399   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.067   6.409   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.841   2.429   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.213   1.103   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.308  -0.143   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       8.213  -1.389   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       9.678  -0.913   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.012  -1.683   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.345  -0.913   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.345   0.627   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.012   1.397   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.678   0.627   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.292  -0.233   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.728  -1.811   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.732  -2.979   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.223  -4.432   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.709  -4.718   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.705  -3.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.215  -2.097   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.868   8.793   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.613  10.243   0.000  0.00  0.00           C+0
HETATM   53  S   UNK     0      15.183  10.584   0.000  0.00  0.00           S+0
HETATM   54  C   UNK     0      15.797  12.039   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   22                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   51                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    5                                                       
CONECT   23   19   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   13   33                                                  
CONECT   33   32                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38   35                                                  
CONECT   44   26   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51    9   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END
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3D PDB for HMDB0260089 ((1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone)

COMPND    HMDB0260089
HETATM    1  C1  UNL     1      -4.767  -7.087  -0.159  1.00  0.00           C  
HETATM    2  S1  UNL     1      -4.392  -6.129   1.320  1.00  0.00           S  
HETATM    3  C2  UNL     1      -3.330  -4.706   0.951  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.072  -3.718   0.083  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.164  -2.504  -0.231  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.941  -1.606  -1.060  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.921  -0.221  -1.110  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.886   0.317  -2.270  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.938   0.730   0.041  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.279   0.590   0.696  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.531   1.441   1.880  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.547   1.193   3.014  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.725   2.897   1.628  1.00  0.00           C  
HETATM   14  N2  UNL     1      -3.785   2.088  -0.392  1.00  0.00           N  
HETATM   15  C11 UNL     1      -2.675   2.918  -0.360  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.848   4.156  -0.170  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.244   2.440  -0.542  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.053   2.268  -2.002  1.00  0.00           C  
HETATM   19  N3  UNL     1      -0.315   1.109  -2.439  1.00  0.00           N  
HETATM   20  C14 UNL     1      -0.441  -0.214  -1.972  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.712  -1.115  -2.847  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.299  -0.708  -0.597  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.235  -2.125  -0.502  1.00  0.00           C  
HETATM   24  N4  UNL     1      -0.718  -3.140  -0.811  1.00  0.00           N  
HETATM   25  C17 UNL     1      -2.077  -3.061  -1.061  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.507  -3.537  -2.181  1.00  0.00           O  
HETATM   27  C18 UNL     1       1.499  -2.258  -1.274  1.00  0.00           C  
HETATM   28  O5  UNL     1       1.721  -3.455  -1.680  1.00  0.00           O  
HETATM   29  N5  UNL     1       2.423  -1.271  -1.589  1.00  0.00           N  
HETATM   30  C19 UNL     1       3.066  -0.301  -0.724  1.00  0.00           C  
HETATM   31  C20 UNL     1       4.574  -0.614  -0.781  1.00  0.00           C  
HETATM   32  C21 UNL     1       4.841  -1.992  -0.306  1.00  0.00           C  
HETATM   33  C22 UNL     1       5.128  -3.112  -1.054  1.00  0.00           C  
HETATM   34  N6  UNL     1       5.303  -4.170  -0.238  1.00  0.00           N  
HETATM   35  C23 UNL     1       5.133  -3.762   1.050  1.00  0.00           C  
HETATM   36  C24 UNL     1       5.204  -4.450   2.243  1.00  0.00           C  
HETATM   37  C25 UNL     1       4.986  -3.791   3.455  1.00  0.00           C  
HETATM   38  C26 UNL     1       4.702  -2.455   3.429  1.00  0.00           C  
HETATM   39  C27 UNL     1       4.633  -1.779   2.233  1.00  0.00           C  
HETATM   40  C28 UNL     1       4.844  -2.402   1.009  1.00  0.00           C  
HETATM   41  C29 UNL     1       2.924   1.030  -1.352  1.00  0.00           C  
HETATM   42  O6  UNL     1       3.525   1.146  -2.479  1.00  0.00           O  
HETATM   43  N7  UNL     1       2.236   2.148  -0.888  1.00  0.00           N  
HETATM   44  C30 UNL     1       2.030   2.592   0.445  1.00  0.00           C  
HETATM   45  C31 UNL     1       3.285   3.386   0.822  1.00  0.00           C  
HETATM   46  C32 UNL     1       3.547   4.535  -0.032  1.00  0.00           C  
HETATM   47  C33 UNL     1       3.078   5.803   0.230  1.00  0.00           C  
HETATM   48  C34 UNL     1       3.333   6.897  -0.597  1.00  0.00           C  
HETATM   49  C35 UNL     1       4.092   6.691  -1.729  1.00  0.00           C  
HETATM   50  C36 UNL     1       4.584   5.413  -2.025  1.00  0.00           C  
HETATM   51  C37 UNL     1       4.302   4.369  -1.173  1.00  0.00           C  
HETATM   52  C38 UNL     1       0.807   3.353   0.716  1.00  0.00           C  
HETATM   53  O7  UNL     1       0.843   4.000   1.838  1.00  0.00           O  
HETATM   54  N8  UNL     1      -0.354   3.480  -0.030  1.00  0.00           N  
HETATM   55  H1  UNL     1      -4.340  -8.105  -0.116  1.00  0.00           H  
HETATM   56  H2  UNL     1      -5.845  -7.104  -0.406  1.00  0.00           H  
HETATM   57  H3  UNL     1      -4.248  -6.577  -1.022  1.00  0.00           H  
HETATM   58  H4  UNL     1      -2.385  -5.036   0.524  1.00  0.00           H  
HETATM   59  H5  UNL     1      -3.095  -4.211   1.921  1.00  0.00           H  
HETATM   60  H6  UNL     1      -4.411  -4.197  -0.856  1.00  0.00           H  
HETATM   61  H7  UNL     1      -4.976  -3.374   0.621  1.00  0.00           H  
HETATM   62  H8  UNL     1      -2.891  -2.133   0.748  1.00  0.00           H  
HETATM   63  H9  UNL     1      -4.614  -2.104  -1.721  1.00  0.00           H  
HETATM   64  H10 UNL     1      -3.142   0.425   0.765  1.00  0.00           H  
HETATM   65  H11 UNL     1      -6.077   0.779  -0.047  1.00  0.00           H  
HETATM   66  H12 UNL     1      -5.401  -0.475   1.004  1.00  0.00           H  
HETATM   67  H13 UNL     1      -6.519   1.076   2.305  1.00  0.00           H  
HETATM   68  H14 UNL     1      -3.546   1.554   2.785  1.00  0.00           H  
HETATM   69  H15 UNL     1      -4.609   0.150   3.356  1.00  0.00           H  
HETATM   70  H16 UNL     1      -4.927   1.813   3.878  1.00  0.00           H  
HETATM   71  H17 UNL     1      -6.400   3.028   0.768  1.00  0.00           H  
HETATM   72  H18 UNL     1      -4.809   3.487   1.611  1.00  0.00           H  
HETATM   73  H19 UNL     1      -6.316   3.303   2.504  1.00  0.00           H  
HETATM   74  H20 UNL     1      -4.672   2.521  -0.804  1.00  0.00           H  
HETATM   75  H21 UNL     1      -1.226   1.560   0.083  1.00  0.00           H  
HETATM   76  H22 UNL     1      -2.042   2.319  -2.561  1.00  0.00           H  
HETATM   77  H23 UNL     1      -0.548   3.201  -2.361  1.00  0.00           H  
HETATM   78  H24 UNL     1       0.407   1.317  -3.218  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.280  -0.732  -0.134  1.00  0.00           H  
HETATM   80  H26 UNL     1       0.452  -0.122   0.000  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.501  -2.275   0.587  1.00  0.00           H  
HETATM   82  H28 UNL     1      -0.292  -4.128  -0.859  1.00  0.00           H  
HETATM   83  H29 UNL     1       2.726  -1.189  -2.611  1.00  0.00           H  
HETATM   84  H30 UNL     1       2.802  -0.360   0.324  1.00  0.00           H  
HETATM   85  H31 UNL     1       5.142   0.151  -0.177  1.00  0.00           H  
HETATM   86  H32 UNL     1       4.953  -0.497  -1.817  1.00  0.00           H  
HETATM   87  H33 UNL     1       5.211  -3.176  -2.142  1.00  0.00           H  
HETATM   88  H34 UNL     1       5.529  -5.136  -0.539  1.00  0.00           H  
HETATM   89  H35 UNL     1       5.432  -5.515   2.247  1.00  0.00           H  
HETATM   90  H36 UNL     1       5.041  -4.323   4.399  1.00  0.00           H  
HETATM   91  H37 UNL     1       4.537  -1.970   4.391  1.00  0.00           H  
HETATM   92  H38 UNL     1       4.406  -0.725   2.261  1.00  0.00           H  
HETATM   93  H39 UNL     1       1.797   2.766  -1.641  1.00  0.00           H  
HETATM   94  H40 UNL     1       2.044   1.675   1.097  1.00  0.00           H  
HETATM   95  H41 UNL     1       3.148   3.754   1.881  1.00  0.00           H  
HETATM   96  H42 UNL     1       4.174   2.747   0.849  1.00  0.00           H  
HETATM   97  H43 UNL     1       2.487   6.024   1.098  1.00  0.00           H  
HETATM   98  H44 UNL     1       2.956   7.892  -0.377  1.00  0.00           H  
HETATM   99  H45 UNL     1       4.335   7.503  -2.428  1.00  0.00           H  
HETATM  100  H46 UNL     1       5.176   5.254  -2.909  1.00  0.00           H  
HETATM  101  H47 UNL     1       4.683   3.390  -1.404  1.00  0.00           H  
HETATM  102  H48 UNL     1      -0.680   4.465  -0.284  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   25   62
CONECT    6    7   63
CONECT    7    8    8    9
CONECT    9   10   14   64
CONECT   10   11   65   66
CONECT   11   12   13   67
CONECT   12   68   69   70
CONECT   13   71   72   73
CONECT   14   15   74
CONECT   15   16   16   17
CONECT   17   18   54   75
CONECT   18   19   76   77
CONECT   19   20   78
CONECT   20   21   21   22
CONECT   22   23   79   80
CONECT   23   24   27   81
CONECT   24   25   82
CONECT   25   26   26
CONECT   27   28   28   29
CONECT   29   30   83
CONECT   30   31   41   84
CONECT   31   32   85   86
CONECT   32   33   33   40
CONECT   33   34   87
CONECT   34   35   88
CONECT   35   36   36   40
CONECT   36   37   89
CONECT   37   38   38   90
CONECT   38   39   91
CONECT   39   40   40   92
CONECT   41   42   42   43
CONECT   43   44   93
CONECT   44   45   52   94
CONECT   45   46   95   96
CONECT   46   47   47   51
CONECT   47   48   97
CONECT   48   49   49   98
CONECT   49   50   99
CONECT   50   51   51  100
CONECT   51  101
CONECT   52   53   53   54
CONECT   54  102
END
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SMILES for HMDB0260089 ((1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone)

CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=CNC3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N2
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INCHI for HMDB0260089 ((1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone)

InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Benzyl-7-[(1H-indol-3-yl)methyl]-16-(2-methylpropyl)-13-[2-(methylsulphanyl)ethyl]-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosa-2,5,8,11,14,17,20-heptaene-3,6,9,12,15,18,21-heptolGenerator
(1R,4S,7S,10R,13R,16S)-13-(1H-indol-3-Ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulphanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptoneGenerator
Chemical FormulaC38H48N8O7S
Average Molecular Weight760.91
Monoisotopic Molecular Weight760.336667092
IUPAC Name4-benzyl-7-[(1H-indol-3-yl)methyl]-16-(2-methylpropyl)-13-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone
Traditional Name4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone
CAS Registry NumberNot Available
SMILES
CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=CNC3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N2
InChI Identifier
InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)
InChI KeyCFDNUNSOUUFTQO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • Beta amino acid or derivatives
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Dialkylthioether
  • Organoheterocyclic compound
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.08ALOGPS
logP0.34ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)10.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area219.49 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity200.91 m³·mol⁻¹ChemAxon
Polarizability80.3 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+267.82732859911
AllCCS[M+H-H2O]+267.66832859911
AllCCS[M+Na]+267.95232859911
AllCCS[M+NH4]+267.93132859911
AllCCS[M-H]-224.87732859911
AllCCS[M+Na-2H]-228.8632859911
AllCCS[M+HCOO]-233.31532859911
DeepCCS[M-2H]-298.30730932474
DeepCCS[M+Na]+272.54130932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #1CSCCC1C(=O)NC2CC(=O)NCC(NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC2=O)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C6501.3Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #1CSCCC1C(=O)NC2CC(=O)NCC(NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC2=O)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C5841.6Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #1CSCCC1C(=O)NC2CC(=O)NCC(NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC2=O)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C11354.6Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #2CSCCC1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N26586.2Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #2CSCCC1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N25859.0Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #2CSCCC1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N211402.0Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #3CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CN([Si](C)(C)C)C(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N26605.6Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #3CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CN([Si](C)(C)C)C(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N25997.2Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #3CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CN([Si](C)(C)C)C(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N211610.9Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #4CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(C(=O)NC(CC3=C[NH]C4=CC=CC=C34)C(=O)NC(CC3=CC=CC=C3)C(=O)N2)N([Si](C)(C)C)C1=O6513.3Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #4CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(C(=O)NC(CC3=C[NH]C4=CC=CC=C34)C(=O)NC(CC3=CC=CC=C3)C(=O)N2)N([Si](C)(C)C)C1=O5873.8Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #4CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(C(=O)NC(CC3=C[NH]C4=CC=CC=C34)C(=O)NC(CC3=CC=CC=C3)C(=O)N2)N([Si](C)(C)C)C1=O11383.7Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #5CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)N([Si](C)(C)C)C(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N26580.6Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #5CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)N([Si](C)(C)C)C(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N25892.3Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #5CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)N([Si](C)(C)C)C(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N211388.2Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #6CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=CN([Si](C)(C)C)C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N26783.9Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #6CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=CN([Si](C)(C)C)C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N25868.9Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #6CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=CN([Si](C)(C)C)C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N211846.9Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #7CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)N([Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)N26598.1Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #7CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)N([Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)N25862.5Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #7CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)N([Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)N211342.3Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #8CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C6583.8Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #8CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C5903.8Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TMS,isomer #8CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C11257.9Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #1CSCCC1C(=O)NC2CC(=O)NCC(NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC2=O)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C6759.0Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #1CSCCC1C(=O)NC2CC(=O)NCC(NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC2=O)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C6032.3Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #1CSCCC1C(=O)NC2CC(=O)NCC(NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC2=O)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C11290.1Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #2CSCCC1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N26845.2Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #2CSCCC1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N26049.6Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #2CSCCC1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N211341.3Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #3CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CN([Si](C)(C)C(C)(C)C)C(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N26854.0Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #3CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CN([Si](C)(C)C(C)(C)C)C(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N26171.8Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #3CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CN([Si](C)(C)C(C)(C)C)C(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N211591.0Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #4CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(C(=O)NC(CC3=C[NH]C4=CC=CC=C34)C(=O)NC(CC3=CC=CC=C3)C(=O)N2)N([Si](C)(C)C(C)(C)C)C1=O6760.2Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #4CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(C(=O)NC(CC3=C[NH]C4=CC=CC=C34)C(=O)NC(CC3=CC=CC=C3)C(=O)N2)N([Si](C)(C)C(C)(C)C)C1=O6056.6Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #4CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(C(=O)NC(CC3=C[NH]C4=CC=CC=C34)C(=O)NC(CC3=CC=CC=C3)C(=O)N2)N([Si](C)(C)C(C)(C)C)C1=O11322.4Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #5CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N26824.8Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #5CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N26084.5Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #5CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N211324.8Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #6CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N26979.4Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #6CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N26053.6Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #6CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N211789.0Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #7CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)N([Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)C(=O)N26850.2Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #7CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)N([Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)C(=O)N26050.1Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #7CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)N([Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)C(=O)N211277.3Standard polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #8CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C(C)(C)C6835.2Semi standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #8CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C(C)(C)C6086.7Standard non polar33892256
(1R,4S,7S,10R,13R,16S)-13-(1H-Indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone,1TBDMS,isomer #8CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(CC1=C[NH]C3=CC=CC=C13)C(=O)NC(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C(C)(C)C11201.6Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44211580
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]