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Chemistry, part 2

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Concept information

... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > isoprenoid > terpenoid > terpene glycoside > triterpenoid saponin > (4ar,5r,6as,6br,10s,12ar)-10-[(2r,3r,4r,5s,6r)-3-acetamido-6-[[(2s,3r,4s,5s)-4,5-dihydroxy-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > lipid > isoprenoid > terpenoid > terpene glycoside > triterpenoid saponin > (4ar,5r,6as,6br,10s,12ar)-10-[(2r,3r,4r,5s,6r)-3-acetamido-6-[[(2s,3r,4s,5s)-4,5-dihydroxy-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
... > organooxygen compound > carbohydrates and carbohydrate derivatives > carbohydrate derivative > glycosyl compound > glycoside > terpene glycoside > triterpenoid saponin > (4ar,5r,6as,6br,10s,12ar)-10-[(2r,3r,4r,5s,6r)-3-acetamido-6-[[(2s,3r,4s,5s)-4,5-dihydroxy-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
... > organooxygen compound > carbohydrates and carbohydrate derivatives > carbohydrate derivative > glycosyl compound > glycoside > saponin > triterpenoid saponin > (4ar,5r,6as,6br,10s,12ar)-10-[(2r,3r,4r,5s,6r)-3-acetamido-6-[[(2s,3r,4s,5s)-4,5-dihydroxy-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Preferred term

(4ar,5r,6as,6br,10s,12ar)-10-[(2r,3r,4r,5s,6r)-3-acetamido-6-[[(2s,3r,4s,5s)-4,5-dihydroxy-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C48H77NO17

inchi

  • InChI=1S/C48H77NO17/c1-22(50)49-32-36(57)35(56)27(21-63-41-38(34(55)26(52)20-62-41)66-40-37(58)33(54)25(51)19-61-40)64-39(32)65-31-12-13-45(6)28(44(31,4)5)11-14-46(7)29(45)10-9-23-24-17-43(2,3)15-16-48(24,42(59)60)30(53)18-47(23,46)8/h9,24-41,51-58H,10-21H2,1-8H3,(H,49,50)(H,59,60)/t24?,25-,26+,27-,28?,29?,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,45+,46-,47-,48-/m1/s1

inchikey

  • MLRZPRGBFKQPOT-NYOMKSETSA-N

mass

  • 940.134

monoisotopicmass

  • 939.51915

smiles

  • O([C@@H]1C(C2[C@@](C3[C@]([C@]4(C(C5[C@@]([C@H](O)C4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(=O)C)CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O

subset

  • 2_STAR

synonym EXACT

  • (4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:182836

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