Delta(1),Delta(7)-dafachronic acid (CHEBI:83137)

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CHEBI:83137 - Δ¹,Δ⁷-dafachronic acid

ChEBI ID	CHEBI:83137
ChEBI Name	Δ¹,Δ⁷-dafachronic acid
Stars
ASCII Name	Delta(1),Delta(7)-dafachronic acid
Definition	A member of the class of dafachronic acids that is (25S)-5α-cholestan-26-oic acid which is substituted at position 3 by an oxo group and which contains double bonds at the 1-2 and 7-8 positions. Found in Caenorhabditis elegans.
Last Modified	24 September 2014
Submitter	Gareth Owen
Downloads	Molfile

Formula	C27H40O3
Net Charge	0
Average Mass	412.614
Monoisotopic Mass	412.29775
SMILES	[H][C@@]12CC=C3[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC[C@H](C)C(=O)O)[C@@]1(C)C=CC(=O)C2
InChI	InChI=1S/C27H40O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,12,14,17-19,22-24H,5-8,10-11,13,15-16H2,1-4H3,(H,29,30)/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1
InChIKey	ZDKITBVZRSMXSV-OBRBSRNPSA-N

Species of Metabolite	Component	Source	Comments
Caenorhabditis elegans (ncbitaxon:6239)	-	PubMed (24411940)

Roles Classification

Chemical Role:

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

Biological Roles:

Caenorhabditis elegans metabolite A nematode metabolite produced by Caenorhabditis elegans.

hormone Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.

ChEBI Ontology

Outgoing Relation(s)
	Δ¹,Δ⁷-dafachronic acid (CHEBI:83137) has role Caenorhabditis elegans metabolite (CHEBI:78804)
	Δ¹,Δ⁷-dafachronic acid (CHEBI:83137) is a 3-oxo Δ⁷-steroid (CHEBI:71598)
	Δ¹,Δ⁷-dafachronic acid (CHEBI:83137) is a 3-oxo-Δ¹ steroid (CHEBI:20156)
	Δ¹,Δ⁷-dafachronic acid (CHEBI:83137) is a dafachronic acids (CHEBI:78698)

IUPAC Name
(25S)-3-oxo-5α-cholesta-1,7-dien-26-oic acid

Synonyms	Source
(5α,25S)-3-oxocholesta-1,7-dien-26-oic acid	IUPAC
dafa#3	ChEBI
(+)-(5α,25S)-3-oxocholesta-1,7-dien-26-oic acid	ChEBI
dafa#1	ChEBI
(+)-(25S)-3-keto-cholest-1,7-dien-26-oic acid	ChEBI
(25S)-Δ(1,7)-dafachronic acid	ChEBI

Registry Numbers	Sources
Reaxys:22680175	Reaxys
CAS:1377666-88-0	SMID

Citations

CHEBI:83137 - Δ1,Δ7-dafachronic acid

CHEBI:83137 - Δ¹,Δ⁷-dafachronic acid