![#2;(E)-SECURIDACASIDE-B;3-O-BETA-D-GLUCOPYRANOSYL-28-O-(ALPHA-L-ARABINOPYRANOSYL-(1->3)-BETA-D-XYLOPYRANOSYL-(1->4)-[BETA-D-APIOFURANOSYL-(1->3)]-ALPHA-](/api/spectrum/6ROlO8brEbh/structure.png?h=300&w=458 "#2;(E)-SECURIDACASIDE-B;3-O-BETA-D-GLUCOPYRANOSYL-28-O-(ALPHA-L-ARABINOPYRANOSYL-(1->3)-BETA-D-XYLOPYRANOSYL-(1->4)-[BETA-D-APIOFURANOSYL-(1->3)]-ALPHA-")
| SpectraBase Compound ID | 1xi2KPZfRQ2 |
|---|---|
| InChI | InChI=1S/C75H112O35/c1-31-53(104-44(81)15-12-33-22-39(95-9)56(97-11)40(23-33)96-10)50(87)58(108-64-52(89)57(107-66-59(90)75(94,29-77)30-100-66)54(32(2)101-64)105-62-51(88)55(38(80)28-99-62)106-61-48(85)45(82)37(79)27-98-61)65(102-31)110-68(93)74-20-18-69(3,4)24-35(74)34-13-14-42-70(5)25-36(78)60(109-63-49(86)47(84)46(83)41(26-76)103-63)73(8,67(91)92)43(70)16-17-72(42,7)71(34,6)19-21-74/h12-13,15,22-23,31-32,35-38,41-43,45-55,57-66,76-80,82-90,94H,14,16-21,24-30H2,1-11H3,(H,91,92)/b15-12+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72-,73+,74+,75-/m1/s1 |
| InChIKey | XPXHHDFAYALTOD-NBXBOXEOSA-N |
| Mol Weight | 1573.7 g/mol |
| Molecular Formula | C75H112O35 |
| Exact Mass | 1572.698415 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6ROlO8brEbh |
|---|---|
| Name | #2;(E)-SECURIDACASIDE-B;3-O-BETA-D-GLUCOPYRANOSYL-28-O-(ALPHA-L-ARABINOPYRANOSYL-(1->3)-BETA-D-XYLOPYRANOSYL-(1->4)-[BETA-D-APIOFURANOSYL-(1->3)]-ALPHA- |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C75H112O35 |
| InChI | InChI=1S/C75H112O35/c1-31-53(104-44(81)15-12-33-22-39(95-9)56(97-11)40(23-33)96-10)50(87)58(108-64-52(89)57(107-66-59(90)75(94,29-77)30-100-66)54(32(2)101-64)105-62-51(88)55(38(80)28-99-62)106-61-48(85)45(82)37(79)27-98-61)65(102-31)110-68(93)74-20-18-69(3,4)24-35(74)34-13-14-42-70(5)25-36(78)60(109-63-49(86)47(84)46(83)41(26-76)103-63)73(8,67(91)92)43(70)16-17-72(42,7)71(34,6)19-21-74/h12-13,15,22-23,31-32,35-38,41-43,45-55,57-66,76-80,82-90,94H,14,16-21,24-30H2,1-11H3,(H,91,92)/b15-12+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72-,73+,74+,75-/m1/s1 |
| InChIKey | XPXHHDFAYALTOD-NBXBOXEOSA-N |
| Literature Reference Author | P.C.STEVENSON,T.K.DAYARATHNA,S.R.BELMAIN,N.C.VEITCH |
| Literature Reference Citation | J.AGR.FOOD.CHEM.,57,8860(2009) |
| Literature Reference DOI | 10.1021/jf901599j |
| Molecular Weight | 1573.693 g/mol |
| Sample ID | 68163 |
| Solvent | CD3OD |