Thalassospiramide A3
AlkaPlorer ID: AK041693
Synonym: None
IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(3S,6S,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide
Structure
SMILES: CCCCCCCCCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N[C@H](C(O)=N[C@@H](CO)[C@@H](O)CC(O)=N[C@H](C(O)=N[C@@H]1C=CC(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=C(O)C=C2)C(=O)OC1)C(C)C)C(C)C
InChI: InChI=1S/C54H81N7O13/c1-9-10-11-12-13-14-15-16-44(66)56-40(27-35-17-22-38(63)23-18-35)50(69)60-48(33(4)5)52(71)57-41(30-62)43(65)29-46(68)59-47(32(2)3)51(70)55-37-21-26-45(67)58-49(34(6)7)53(72)61(8)42(54(73)74-31-37)28-36-19-24-39(64)25-20-36/h17-26,32-34,37,40-43,47-49,62-65H,9-16,27-31H2,1-8H3,(H,55,70)(H,56,66)(H,57,71)(H,58,67)(H,59,68)(H,60,69)/t37-,40+,41+,42+,43+,47+,48+,49+/m1/s1
InChIKey: FHLFFCATPDCXHT-KXITYYSLSA-N
Reference
Biosynthetic Multitasking Facilitates Thalassospiramide Structural Diversity in Marine Bacteria
PubChem CID: 139583705
LOTUS: LTS0025271
{NPAtlas: NPA002170
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Thalassospira sp. CNJ-328 | Thalassospira | Thalassospiraceae | Rhodospirillales | Alphaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 1036.2779999999998
TPSA？: 323.07
MolLogP？: 7.625600000000008
Number of H-Donors: 10
Number of H-Acceptors: 13
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|