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Aspartocin C

AlkaPlorer ID: AK010894

Synonym: None

IUPAC Name: (3S)-4-[[(3S,4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(Z)-13-methyltetradec-3-enoyl]amino]-4-oxobutanoic acid

Structure

SMILES: CC(C)CCCCCCCC/C=C\CC(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H]1C(=O)N2CCCC[C@@H]2C(O)=N[C@@H]([C@H](C)C(=O)O)C(O)=N[C@@H](CC(=O)O)C(O)=NCC(O)=N[C@@H](CC(=O)O)C(O)=NCC(O)=N[C@H]([C@@H](C)N)C(O)=N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(O)=N[C@@H]1C

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InChI: InChI=1S/C60H95N13O20/c1-31(2)20-15-13-11-9-8-10-12-14-16-23-41(74)65-38(28-46(81)82)53(85)71-50-35(7)64-54(86)40-22-19-25-73(40)58(90)47(32(3)4)69-57(89)49(34(6)61)68-43(76)30-63-51(83)36(26-44(77)78)66-42(75)29-62-52(84)37(27-45(79)80)67-56(88)48(33(5)60(92)93)70-55(87)39-21-17-18-24-72(39)59(50)91/h14,16,31-40,47-50H,8-13,15,17-30,61H2,1-7H3,(H,62,84)(H,63,83)(H,64,86)(H,65,74)(H,66,75)(H,67,88)(H,68,76)(H,69,89)(H,70,87)(H,71,85)(H,77,78)(H,79,80)(H,81,82)(H,92,93)/b16-14-/t33-,34+,35+,36-,37-,38-,39+,40-,47-,48-,49+,50-/m0/s1

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InChIKey: FVVYOVMLZOFBJN-HSFHNRNYSA-N

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Reference

PubChem CID: 162924678

SuperNatural Ⅲ: SN0096903-02

NPASS: NPC238598

Source

Species Genus Family Order Class Phylum Kingdom Domain
Croton californicus Croton Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Glottiphyllum longum Glottiphyllum Aizoaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Adenocarpus decorticans Adenocarpus Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Malva crispa Malva Malvaceae Malvales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Albugo candida Albugo Albuginaceae Albuginales None Oomycota None Eukaryota
Dendrobium rotundatum Dendrobium Orchidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Graphis elongata Graphis Graphidaceae Ostropales Lecanoromycetes Ascomycota Fungi Eukaryota
Montanoa tomentosa Montanoa Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Distolasterias nipon Distolasterias Asteriidae Forcipulatida Asteroidea Echinodermata Metazoa Eukaryota
Pinus nigra Pinus Pinaceae Pinales Pinopsida Streptophyta Viridiplantae Eukaryota
Piper novae-hollandiae Piper Piperaceae Piperales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tropaeolum peregrinum Tropaeolum Tropaeolaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rhinella paracnemis Rhinella Bufonidae Anura Amphibia Chordata Metazoa Eukaryota
Mesua thwaitesii Mesua Calophyllaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Toxicodendron succedaneum Toxicodendron Anacardiaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aristolochia serpentaria Aristolochia Aristolochiaceae Piperales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Halimeda scabra Halimeda Halimedaceae Bryopsidales Ulvophyceae Chlorophyta Viridiplantae Eukaryota
Crotalaria trifoliastrum Crotalaria Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Picrorhiza kurrooa Picrorhiza Plantaginaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Entoleuca mammata Entoleuca Xylariaceae Xylariales Sordariomycetes Ascomycota Fungi Eukaryota
Drupella fragum Drupella Muricidae Neogastropoda Gastropoda Mollusca Metazoa Eukaryota
Ratibida latipalearis Ratibida Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cossus cossus Cossus Cossidae Lepidoptera Insecta Arthropoda Metazoa Eukaryota
Phellinus xeranticus Phellinus Hymenochaetaceae Hymenochaetales Agaricomycetes Basidiomycota Fungi Eukaryota
Weddellina squamulosa Weddellina Podostemaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Swertia perennis Swertia Gentianaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Homarus americanus Homarus Nephropidae Decapoda Malacostraca Arthropoda Metazoa Eukaryota
Lasius umbratus Lasius Formicidae Hymenoptera Insecta Arthropoda Metazoa Eukaryota
Culcitium canescens Culcitium Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Haplopappus taeda Haplopappus Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 1318.4910000000002

TPSA？: 541.7400000000001

MolLogP？: 5.776900000000015

Number of H-Donors: 15

Number of H-Acceptors: 17

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information