ChEBI


 37 40  0  0  1  0  0  0  0  0  1 V2000
    4.7593   -6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -6.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -8.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -8.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -8.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -8.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350   -8.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350   -6.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -6.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -4.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350   -4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -4.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4652   -6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4652   -4.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703   -4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -3.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -5.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703   -3.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5108   -2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6057   -3.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7461   -2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8410   -3.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8410   -4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9814   -2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -7.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4652   -3.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946  -10.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -6.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -8.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -7.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5108   -1.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8866   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -9.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 33  1  6  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 28  1  6  0  0  0
 11  9  1  0  0  0  0
  7  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 29  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5 37  1  1  0  0  0
 30  6  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  6  0  0  0
 34 20  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 22 35  1  6  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 25  1  0  0  0  0
 36 25  1  0  0  0  0
  3  2  1  0  0  0  0
  2 31  1  1  0  0  0
  3 32  1  1  0  0  0
M  END
> <ID>
CHEBI:16587

> <NAME>
20-hydroxyecdysone

> <DEFINITION>
An  ecdysteroid that is ecdysone substituted by a hydroxy group at position 20.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:49387; CHEBI:11661; CHEBI:1292; CHEBI:19795; CHEBI:57827

> <SYNONYM>
Ecdysterone; Crustecdysone; beta-Ecdysterone; beta-Ecdysone; 20-OH ecdysone; 20-Hydroxyecdysone; 20-hydroxyecdysone

> <IUPAC_NAME>
(22R)-2beta,3beta,14alpha,20,22,25-hexahydroxy-5beta-cholest-7-en-6-one

> <FORMULA>
C27H44O7

> <MASS>
480.63406

> <MONOISOTOPIC_MASS>
480.30870

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(C)O

> <INCHI>
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

> <INCHIKEY>
NKDFYOWSKOHCCO-YPVLXUMRSA-N

> <CAS_REGISTRY_NUMBER>
5289-74-7

> <REAXYS_REGISTRY_NUMBER>
1917578

> <CHEMIDPLUS>
5289-74-7

> <KEGG_COMPOUND_ACCESSION>
C02633

> <KNAPSACK_ACCESSION>
C00003654

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST01010209

> <METACYC_ACCESSION>
CPD-276

> <PDBECHEM_ACCESSION>
20E

> <WIKIPEDIA_ACCESSION>
20-Hydroxyecdysone

> <PUBMED_CITATION>
15609826; 25593010; 8748375

$$$$