Kahalalide J
AlkaPlorer ID: AK014034
Synonym: ''
IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,4R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-carboxy-2-[[(3S)-3-hydroxy-9-methyldecanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
Structure
SMILES: CC(C)CCCCC[C@H](O)CC(O)=N[C@H](CC(=O)O)C(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CO)C(O)=N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(O)=N[C@@H](CO)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CCCCN)C(=O)O)C(C)C
InChI: InChI=1S/C61H94N10O17/c1-35(2)18-10-7-15-23-40(74)30-50(76)63-46(31-51(77)78)56(82)67-45(28-39-21-13-9-14-22-39)55(81)68-48(34-73)58(84)70-52(37(5)6)60(86)71-32-41(75)29-49(71)59(85)69-47(33-72)57(83)65-43(26-36(3)4)53(79)66-44(27-38-19-11-8-12-20-38)54(80)64-42(61(87)88)24-16-17-25-62/h8-9,11-14,19-22,35-37,40-49,52,72-75H,7,10,15-18,23-34,62H2,1-6H3,(H,63,76)(H,64,80)(H,65,83)(H,66,79)(H,67,82)(H,68,81)(H,69,85)(H,70,84)(H,77,78)(H,87,88)/t40-,41+,42-,43+,44-,45-,46+,47-,48-,49-,52+/m0/s1
InChIKey: BDIMJXXNMCZHLK-XCQHRCQTSA-N
Reference
Two Acyclic Kahalalides from the Sacoglossan Mollusk <i>Elysia rufescens</i>
PubChem CID: 162844204
LOTUS: LTS0045468
SuperNatural Ⅲ: SN0022478-03
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Elysia rufescens | Elysia | Plakobranchidae | None | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1239.476
TPSA？: 462.5700000000001
MolLogP？: 5.766900000000015
Number of H-Donors: 15
Number of H-Acceptors: 16
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|