Chromomycin A3

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Systematic / IUPAC Name: [(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-5-Acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5S,6R)-4-hydroxy-5-metho

ID: Reference8120

Other Names: (1S)-1-C-[(2S,3S)-7-{[4-O-Acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[4-O-acetyl-2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl -(1->3)-2,6-dideoxy-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl]-5-deoxy-1-O-methyl-D-xylulose;
D-Threo-2-pentulose, 1-C-[(2S,3S)-7-[[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-β-D-arabino-hexopyranosyl)-β-D-arabino-hexopyranosyl]oxy]-3-[[O-4-O-acetyl-2,6-dideoxy-3-C-methyl-β-D-ribo-hexopyranosyl-(1->3)-O-2,6-dideoxy-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-β-D-arabino-hexopyranosyl]oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-5-deoxy-1-O-methyl-, (1S)-

Formula: C57H82O26

Spectral Data

Chromomycin A3 mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 155
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 7/31/2018 12:46:53 PM
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Identificators

InChI InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27-,32+,33-,35-,36-,37-,38+,39?,40+,41+,42+,46+,47-,48+,52-,53-,54+,55+,56-,57+/m1/s1
InChI Key ZYVSOIYQKUDENJ-YVQLHGKOSA-N
Canonical SMILES CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O
CAS
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Other Names (1S)-1-C-[(2S,3S)-7-{[4-O-Acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[4-O-acetyl-2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl -(1->3)-2,6-dideoxy-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl]-5-deoxy-1-O-methyl-D-xylulose;
D-Threo-2-pentulose, 1-C-[(2S,3S)-7-[[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-β-D-arabino-hexopyranosyl)-β-D-arabino-hexopyranosyl]oxy]-3-[[O-4-O-acetyl-2,6-dideoxy-3-C-methyl-β-D-ribo-hexopyranosyl-(1->3)-O-2,6-dideoxy-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-β-D-arabino-hexopyranosyl]oxy]-1,2,3,4-tetrahydro-5,10-dihydroxy-6-methyl-4-oxo-2-anthracenyl]-5-deoxy-1-O-methyl-, (1S)-

In Other Databases

ChemSpider 23550483
PubChem 23928042