![SCABEROSIDE-A4;3-O-BETA-[6-O-METHYL-GLUCURONOPYRANOSYL]-ECHINOCYSTIC-ACID-28-O-[XYLOPYRANOSYL-(1->3)-XYLOPYRANOSYL-(1->3)-[XYLOPYRANOSYL-(1->4)]-R](/api/spectrum/8HQCC0PFbpI/structure.png?h=300&w=458 "SCABEROSIDE-A4;3-O-BETA-[6-O-METHYL-GLUCURONOPYRANOSYL]-ECHINOCYSTIC-ACID-28-O-[XYLOPYRANOSYL-(1->3)-XYLOPYRANOSYL-(1->3)-[XYLOPYRANOSYL-(1->4)]-R")
| SpectraBase Compound ID | K2TiOlXWnRV |
|---|---|
| InChI | InChI=1S/C63H100O30/c1-24-45(88-51-40(74)35(69)27(64)20-82-51)47(90-53-43(77)46(30(67)23-84-53)89-52-41(75)36(70)28(65)21-83-52)44(78)55(86-24)92-49-37(71)29(66)22-85-56(49)93-57(80)63-17-16-58(2,3)18-26(63)25-10-11-32-60(6)14-13-34(87-54-42(76)38(72)39(73)48(91-54)50(79)81-9)59(4,5)31(60)12-15-61(32,7)62(25,8)19-33(63)68/h10,24,26-49,51-56,64-78H,11-23H2,1-9H3/t24-,26?,27+,28+,29+,30+,31?,32?,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49+,51-,52-,53-,54+,55-,56-,60-,61+,62+,63+/m0/s1 |
| InChIKey | VYJSRMASHKUGGV-BCCHHITRSA-N |
| Mol Weight | 1337.5 g/mol |
| Molecular Formula | C63H100O30 |
| Exact Mass | 1336.629942 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8HQCC0PFbpI |
|---|---|
| Name | SCABEROSIDE-A4;3-O-BETA-[6-O-METHYL-GLUCURONOPYRANOSYL]-ECHINOCYSTIC-ACID-28-O-[XYLOPYRANOSYL-(1->3)-XYLOPYRANOSYL-(1->3)-[XYLOPYRANOSYL-(1->4)]-R |
| Compound Number | 45 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C63H100O30 |
| InChI | InChI=1S/C63H100O30/c1-24-45(88-51-40(74)35(69)27(64)20-82-51)47(90-53-43(77)46(30(67)23-84-53)89-52-41(75)36(70)28(65)21-83-52)44(78)55(86-24)92-49-37(71)29(66)22-85-56(49)93-57(80)63-17-16-58(2,3)18-26(63)25-10-11-32-60(6)14-13-34(87-54-42(76)38(72)39(73)48(91-54)50(79)81-9)59(4,5)31(60)12-15-61(32,7)62(25,8)19-33(63)68/h10,24,26-49,51-56,64-78H,11-23H2,1-9H3/t24-,26?,27+,28+,29+,30+,31?,32?,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49+,51-,52-,53-,54+,55-,56-,60-,61+,62+,63+/m0/s1 |
| InChIKey | VYJSRMASHKUGGV-BCCHHITRSA-N |
| Literature Reference Author | N.TAN,J.ZHOU,S.ZHAO |
| Literature Reference Citation | PHYTOCHEM.,52,153(1999) |
| Literature Reference DOI | 10.1016/S0031-9422(98)00454-3 |
| Molecular Weight | 1337.469 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWVN1053 |