6-Deoxyhexopyranosyl-(1->3)-[pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)]-6-deoxy-1-O-[(3β,5ξ,9ξ,16α)-3-{[β-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranuronosyl]oxy}-16-hydroxy-23,28-dioxoolean-12-en-28-yl]-β-D-galactopyranose
6-Deoxyhexopyranosyl-(1->3)-[pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)]-6-deoxy-1-O-[(3β,5ξ,9ξ,16α)-3-{[β-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranuronosyl]oxy}-16-hydroxy-23,28-dioxoolean-12-en-28-yl]-β-D-galactopyranose Structure
Systematic / IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4R,5S,6R)-5-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydr
ID: Reference8258
Other Names: β-D-Galactopyranose, O--6-deoxyhexopyranosyl-(1->3)-O-[O-pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)]-6-deoxy-1-O-[(3β,5ξ,9ξ,16α)-3-[[O-β-D-galactopyranosyl-(1->2)-O-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranuronosyl]oxy]-16-hydroxy-23,28-dioxoolean-12-en-28-yl]-
Formula: C70H110O36
Spectral Data
6-Deoxyhexopyranosyl-(1->3)-[pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)]-6-deoxy-1-O-[(3β,5ξ,9ξ,16α)-3-{[β-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranuronosyl]oxy}-16-hydroxy-23,28-dioxoolean-12-en-28-yl]-β-D-galactopyranose mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP FAIMS |
| No. of Spectral Trees | 3 |
| No. of Spectra | 2097 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 10/18/2018 11:33:12 AM |
Identificators
| InChI | InChI=1S/C70H110O36/c1-24-36(76)40(80)45(85)59(95-24)103-53-49(89)62(97-26(3)51(53)101-60-47(87)42(82)50(25(2)96-60)100-57-43(83)37(77)29(73)21-93-57)106-64(92)70-17-16-65(4,5)18-28(70)27-10-11-33-66(6)14-13-35(67(7,23-72)32(66)12-15-68(33,8)69(27,9)19-34(70)75)99-63-55(105-61-46(86)41(81)39(79)31(20-71)98-61)52(48(88)54(104-63)56(90)91)102-58-44(84)38(78)30(74)22-94-58/h10,23-26,28-55,57-63,71,73-89H,11-22H2,1-9H3,(H,90,91)/t24?,25?,26-,28+,29?,30-,31-,32?,33?,34-,35+,36?,37?,38+,39+,40?,41+,42?,43?,44-,45?,46-,47?,48+,49-,50?,51+,52+,53-,54+,55-,57?,58+,59?,60?,61+,62+,63-,66+,67+,68-,69-,70-/m1/s1 |
| InChI Key | ODCQAZGUPKQTMK-GRXQUDFFSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)O)O)O)O)O)C)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)O |
| CAS | |
| Splash | |
| Other Names | β-D-Galactopyranose, O--6-deoxyhexopyranosyl-(1->3)-O-[O-pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)]-6-deoxy-1-O-[(3β,5ξ,9ξ,16α)-3-[[O-β-D-galactopyranosyl-(1->2)-O-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranuronosyl]oxy]-16-hydroxy-23,28-dioxoolean-12-en-28-yl]- |