Browse
Submit Data
Databases
API
Help

Dataset Information

6 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(22E,24R)-5?-Ergosta-2,22-dien-6-one.

ABSTRACT: In the title mol-ecule, C(28)H(44)O, two six-membered rings have regular chair conformations, while the six-membered ring containing the C=C double bond exhibits a distorted chair conformation. The five-membered ring adopts an envelope conformation. In the crystal, weak inter-molecular C-H?O inter-actions link mol-ecules into chains along the b axis. The absolute configuration was assigned to correspond with that of the known chiral centres in a precursor mol-ecule.

SUBMITTER: Sheng LQ

PROVIDER: S-EPMC3051496 | biostudies-other | 2011

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(22E,24R)-5α-Ergosta-2,22-dien-6-one.

Sheng Liu-Qing LQ Zeng Fang F Chen Fei F Xia Chun-Nian CN

Acta crystallographica. Section E, Structure reports online 20110129 Pt 2

In the title mol-ecule, C(28)H(44)O, two six-membered rings have regular chair conformations, while the six-membered ring containing the C=C double bond exhibits a distorted chair conformation. The five-membered ring adopts an envelope conformation. In the crystal, weak inter-molecular C-H⋯O inter-actions link mol-ecules into chains along the b axis. The absolute configuration was assigned to correspond with that of the known chiral centres in a precursor mol-ecule. ...[more]

PMID: 21523158

Similar Datasets

(22E,24R)-3?,5?,9?-Trihy-droxy-ergosta-7,22-dien-6-one monohydrate.

Project description:The title ergosterol compound, C(28)H(44)O(4)·H(2)O, is composed of four fused rings (three six-membered and one five-membered) and a side chain. It is a derivative of ergosterol and was isolated from a marine-derived halotolerant fungus, Cladosporium cladosporioides PXP-49. In the crystal, mol-ecules are assembled by classical O-H?O hydrogen bonds, forming a two-dimensional network, with base vectors [100] and [010]. The absolute configuration was assigned from the measured optical rotation and reference to the literature. An intra-molecular O-H?O hydrogen bond occurs.

| S-EPMC3089332 | biostudies-other

(22E,24R)-3?,5-Cyclo-5?-ergosta-22-en-6-one.

Project description:In the title mol-ecule, C(28)H(44)O, the two six-membered rings have a chair conformation and the two five-membered rings haveenvelope conformations. The crystal packing exhibits no short inter-molecular contacts. The absolute configuration was assigned to correspond with that of the known chiral centres in a precursor molecule, which remained unchanged during the synthesis of the title compound.

| S-EPMC3051649 | biostudies-literature

5?-Pregna-1,20-dien-3-one.

Project description:The title compound, C(21)H(30)O, was isolated from the soft coral Sinularia sp. The mol-ecule contains four alicyclic rings, all trans-fused, among which three six-membered rings are in different distorted chair conformations while a five-membered ring assumes an envelope form.

| S-EPMC2979690 | biostudies-literature

24-Methyl-lanosta-7,25-dien-3-one.

Project description:THE TITLE COMPOUND [SYSTEMATIC NAME: 17-(5,6-di-methyl-hept-6-en-2-yl)-4,4,10,13,14-penta-methyl-1,5,6,10,11,12,13,15,16,17-deca-hydro-2H-cyclo-penta-[?]phenanthren-3(4H,9H,14H)-one], C(31)H(50)O, is a triterpenoid which was isolated from Skimmia laureola. The three six-membered rings adopt chair, slightly distorted half-chair and distorted boat conformations, and the five-membered ring is in an envelope conformation. All the rings are trans fused. In the crystal structure, there is a weak C-H?O hydrogen bond.

| S-EPMC2983586 | biostudies-literature

3?-Hydroxy-28-norolea-12,17-dien-11-one.

Project description:The title compound, C29H44O2, was formed by treatment of 11-oxooleanolic acid under strong alkaline conditions. The absolute structure of the chiral mol-ecules could not be determined reliably from the diffraction data, but is known from other triterpenes. The asymmetric unit consists of two mol-ecules, 1 and 2. In both mol-ecules, rings A and B show chair conformations. The other rings show mixed forms between envelope and half-chair conformations with atoms in positions 8, 15 and 21 forming the flaps in rings C, D and E, respectively. Rings D and E of mol-ecule 2 are disordered over two orientations, with occupancies of 0.557?(4) and 0.443?(4), which differ in the direction of the flap in ring E. In the crystal, mol-ecules 1, as well as the mol-ecules 2, are linked by O-H?O hydrogen bonds, forming chains parallel to the b axis.

| S-EPMC4158528 | biostudies-literature

17?-Hy-droxy-17?-methyl-androsta-1,4-dien-3-one.

Project description:The title compound, C20H28O2, is a steroid with strong anabolic properties. The present solvent-free form crystallizes with two mol-ecules per asymmetric unit. In the crystal, both mol-ecules are involved in the formation of O-H?O hydrogen-bonded chains which extend along the b-axis direction.

| S-EPMC3588272 | biostudies-literature

(E,E)-1,5-Di-2-thienylpenta-1,4-dien-3-one.

Project description:In the title compound, C(13)H(10)OS(2), the dihedral angle between the thio-phene rings is 14.3?(1)°. The mol-ecular structure is stabilized by C-H?? inter-actions between a thio-phene H atom and an adjacent thio-phene ring, and by inter-molecular C-H?O hydrogen bonds.

| S-EPMC2960723 | biostudies-literature

Novel Phosphorylated Penta-1,4-dien-3-one Derivatives: Design, Synthesis, and Biological Activity.

Project description:A series of novel phosphorylated penta-1,4-dien-3-one derivatives were designed and synthesized. The structures of all title compounds were determined by ¹H-NMR, 13C-NMR, 31P-NMR, and high-resolution mass spectrometry (HRMS). Bioassay results showed that several of the title compounds exhibited remarkable antibacterial and antiviral activities. Among these, compound 3g exhibited substantial antibacterial activity against Xanthomonas oryzae pv. Oryzae (Xoo), with a 50% effective concentration (EC50) value of 8.6 ?g/mL, which was significantly superior to bismerthiazol (BT) (58.8 µg/mL) and thiodiazole-copper (TC) (78.7 ?g/mL). In addition, compound 3h showed remarkable protective activity against tobacco mosaic virus (TMV), with an EC50 value of 104.2 ?g/mL, which was superior to that of ningnanmycin (386.2 ?g/mL). Furthermore, the microscale thermophoresis and molecular docking experiments on the interaction of compounds 3h and 3j with TMV coat protein (TMV CP) were also investigated. Compounds 3h and 3j bound to TMV CP with dissociation constants of 0.028 and 0.23 ?mol/L, which were better than that of ningnanmycin (0.52 ?mol/L). These results suggest that novel phosphorylated penta-1,4-dien-3-one derivatives may be considered as an activator for antibacterial and antiviral agents.

| S-EPMC6429309 | biostudies-literature

6-(2-Hydroxy-anilinomethyl-ene)-4-nitro-cyclo-hexa-2,4-dien-1-one.

Project description:The molecule of the title compound, C(13)H(10)N(2)O(4), is nearly planar with a dihedral angle between the two aromatic rings of 2.24?(9)°. The NH group forms an intramolecular hydrogen bond with the carbonyl O atom. The mol-ecules form dimers about inversion centers in the crystal structure via inter-molecular O-H?O hydrogen bonds.

| S-EPMC2915241 | biostudies-literature

4-Tosyl-1-oxa-4-aza-spiro-[4.5]deca-6,9-dien-8-one.

Project description:In the mol-ecule of the title compound, C(15)H(15)NO(4)S, the two six-membered rings are almost parallel to each other [dihedral angle = 1.87?(9)°] and perpendicular to the mean plane through the five-membered ring [dihedral angles of 89.98?(10) and 89.04?(10)°]. The crystal structure is stabilized by inter-molecular C-H?O hydrogen-bonding inter-actions.

| S-EPMC2968445 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data