2-Amino-16-methyl-1,3,4-heptadecanetriol; (2S,3S,4R)-form, N-(2R-Hydroxyhexacosanoyl), 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: AK286271
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-hydroxyhexacosanamide
Structure
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(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/C66H125N3O19/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-31-34-37-40-50(75)63(82)69-48(56(77)49(74)39-36-33-30-28-25-26-29-32-35-38-44(2)3)43-83-64-54(68-47(6)73)62(88-66-60(81)59(80)55(76)45(4)84-66)61(52(42-71)86-64)87-65-53(67-46(5)72)58(79)57(78)51(41-70)85-65/h44-45,48-62,64-66,70-71,74-81H,7-43H2,1-6H3,(H,67,72)(H,68,73)(H,69,82)
InChIKey: DMSMITWYFYQJTM-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aplysinella rhax | Aplysinella | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1264.728000000001
TPSA？: 344.98
MolLogP？: 6.273300000000011
Number of H-Donors: 13
Number of H-Acceptors: 19
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|