Pterodontoside A

SpectraBase Compound ID	94s3Gcwkxd7
InChI	InChI=1S/C21H32O8/c1-10-4-5-15(29-20-18(25)17(24)16(23)14(9-22)28-20)21(3)7-6-12(8-13(10)21)11(2)19(26)27/h8,10,12,14-18,20,22-25H,2,4-7,9H2,1,3H3,(H,26,27)/t10-,12+,14+,15+,16+,17-,18+,20-,21+/m0/s1
InChIKey	AKZZXWNFVQXXFN-QHJPBWEBSA-N Google Search
Mol Weight	412.5 g/mol
Molecular Formula	C21H32O8
Exact Mass	412.209718 g/mol

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SpectraBase Spectrum ID	gvrToNxUGa
Name	Pterodontoside A
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C21H32O8
InChI	InChI=1S/C21H32O8/c1-10-4-5-15(29-20-18(25)17(24)16(23)14(9-22)28-20)21(3)7-6-12(8-13(10)21)11(2)19(26)27/h8,10,12,14-18,20,22-25H,2,4-7,9H2,1,3H3,(H,26,27)/t10-,12+,14+,15+,16+,17-,18+,20-,21+/m0/s1
InChIKey	AKZZXWNFVQXXFN-QHJPBWEBSA-N
Molecular Weight	412.479 g/mol
SMILES	O[C@]1([C@@]([C@](O[C@]([C@@]1(O)[H])(O[C@]1([C@]2(C(=C[C@](C(C(=O)O)=C)(CC2)[H])[C@](CC1)(C)[H])C)[H])[H])(CO)[H])(O)[H])[H]
SPLASH	splash10-0a4i-9620000000-492035422f6e7f496bb8
Source of Spectrum	G4-60-548-4
Synonyms	1.beta.-(.beta.-D-Glucopyranosyloxy)-4.alpha.-H-Eudesma-5,11(13)-dien-12-oic Acid 2-[(2R,4aR,5R,8S)-4a,8-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-propenoic acid 2-[(2R,4aR,5R,8S)-4a,8-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid 2-[(2R,4aR,5R,8S)-4a,8-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid 2-[(2R,4aR,5R,8S)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
Wiley ID	1606673