2-Amino-16-methyl-1,3,4-heptadecanetriol; (2S,3S,4R)-form, N-(2R-Hydroxydocosanoyl), 1-O-[2-acetamido-2-deoxy-β-D-galactopyranosyl-(1→4)-[6-deoxy-α-D-galactopyranosyl-(1→3)]-2-acetamido-2-deoxy-β-D-glucopyranoside]
AlkaPlorer ID: AK286266
Synonym: None
IUPAC Name: N-[1-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-16-methylheptadecan-2-yl]-2-hydroxydocosanamide
Structure
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(OC2OC(C)C(O)C(O)C2O)C1NC(C)=O)C(O)C(O)CCCCCCCCCCCC(C)C
InChI: InChI=1S/C62H117N3O19/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-46(71)59(78)65-44(52(73)45(70)35-32-29-26-24-21-22-25-28-31-34-40(2)3)39-79-60-50(64-43(6)69)58(84-62-56(77)55(76)51(72)41(4)80-62)57(48(38-67)82-60)83-61-49(63-42(5)68)54(75)53(74)47(37-66)81-61/h40-41,44-58,60-62,66-67,70-77H,7-39H2,1-6H3,(H,63,68)(H,64,69)(H,65,78)
InChIKey: JMEUDOTUXPBJCW-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aplysinella rhax | Aplysinella | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1208.6200000000008
TPSA？: 344.98
MolLogP？: 4.712900000000012
Number of H-Donors: 13
Number of H-Acceptors: 19
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|