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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 > lipid > steroid > ergostanoid > 3b,5a,6a-trihydroxyergosta-7,22-diene 6-o-benzoate
... > chemical entity > molecular entity > polyatomic entity > molecule > cyclic compound > organic cyclic compound > organic polycyclic compound > steroid > ergostanoid > 3b,5a,6a-trihydroxyergosta-7,22-diene 6-o-benzoate
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > organic molecule > organic cyclic compound > organic polycyclic compound > steroid > ergostanoid > 3b,5a,6a-trihydroxyergosta-7,22-diene 6-o-benzoate
... > chemical entity > molecular entity > polyatomic entity > molecule > organic molecule > organic cyclic compound > organic polycyclic compound > steroid > ergostanoid > 3b,5a,6a-trihydroxyergosta-7,22-diene 6-o-benzoate
... > chemical entity > molecular entity > polyatomic entity > molecule > cyclic compound > polycyclic compound > organic polycyclic compound > steroid > ergostanoid > 3b,5a,6a-trihydroxyergosta-7,22-diene 6-o-benzoate

Preferred term

3b,5a,6a-trihydroxyergosta-7,22-diene 6-o-benzoate  

Type

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

Broader concept

charge

  • 0

formula

  • C35H50O4

inchi

  • InChI=1S/C35H50O4/c1-22(2)23(3)12-13-24(4)28-14-15-29-27-20-31(39-32(37)25-10-8-7-9-11-25)35(38)21-26(36)16-19-34(35,6)30(27)17-18-33(28,29)5/h7-13,20,22-24,26,28-31,36,38H,14-19,21H2,1-6H3/b13-12+/t23-,24+,26-,28+,29?,30?,31-,33+,34+,35-/m0/s1

inchikey

  • QPEMNZQKGBYUMV-LQMRAOCTSA-N

mass

  • 534.781

monoisotopicmass

  • 534.37091

smiles

  • O=C(O[C@H]1C=C2C(CC[C@]3(C2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)[C@@]4([C@]1(O)C[C@@H](O)CC4)C)C5=CC=CC=C5

subset

  • 2_STAR

synonym EXACT

  • [(3S,5R,6S,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:202310

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