Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1?,10?:4?,5?-Diep-oxy-7?H-germacran-6?-ol monohydrate.

ABSTRACT: In the title compound, C(15)H(26)O(3)·H(2)O, a sesquiterpenoid mol-ecule with a germacrene backbone that contains two epoxide groups and one hydroxyl group. Inter-molecular O-H?O hydrogen bonds between the ep-oxy groups and solvent water mol-ecules give rise to an infinite three-dimensional supra-molecular structure.

SUBMITTER: He MH

PROVIDER: S-EPMC3011483 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1β,10α:4β,5α-Diep-oxy-7αH-germacran-6β-ol monohydrate.

He Meng-Hui MH Yang Quan Q Sun Jie J

Acta crystallographica. Section E, Structure reports online 20101120 Pt 12

In the title compound, C(15)H(26)O(3)·H(2)O, a sesquiterpenoid mol-ecule with a germacrene backbone that contains two epoxide groups and one hydroxyl group. Inter-molecular O-H⋯O hydrogen bonds between the ep-oxy groups and solvent water mol-ecules give rise to an infinite three-dimensional supra-molecular structure. ...[more]

PMID: 21589547

Similar Datasets

9α-Acet-oxy-1β,10α-ep-oxy-parthenolide.

Project description:The title compound, C(17)H(22)O(6), was semi-synthesized from 9-hy-droxy-arthenolide, which was isolated from the chloro-form extract of the aerial parts of Anvillea radiata. The mol-ecule contains fused five- and ten-membered rings: the five-membered lactone ring has a twisted conformation, whereas the ten-membered ring displays an approximate chair-chair conformation. The dihedral angle between the rings is 24.76 (9)°.

| S-EPMC3011600 | biostudies-literature

9β-Hy-droxy-1β,10α-ep-oxy-parthenolide.

Project description:The title compound, C(15)H(20)O(5) (systematic name: 5-hydroxy-1a,4a-dimethyl-7-methyleneperhydrodioxireno[5,6:9,10]cyclo-deca[1,2-b]furan-8-one), was obtained by the reaction of 3-chloro-perbenzoic acid with 9β-hy-droxy-parthenolide. The five-membered ring adopts a twist conformation, whereas the ten-membered ring displays an approximate chair-chair conformation. In the crystal structure, mol-ecules are linked into chains propagating along the b axis by inter-molecular O-H⋯O hydrogen bonds.

| S-EPMC3007864 | biostudies-literature

6β-Chloro-5α-hydr-oxy-20-oxopregnan-3β-yl acetate.

Project description:The title steroid, C(23)H(35)ClO(4), is a pregnane derivative prepared by ring opening of the corresponding 5α,6α-ep-oxy steroid with BiCl(3). There are two symmetry-independent mol-ecules in the asymmetric unit that show no significant differences concerning bond lengths and angles. The conformation of the six-membered rings in both mol-ecules is close to a chair form, while the five-membered ring adopts an envelope conformation. All rings in both mol-ecules are trans-fused. The mol-ecules are held together by an extensive O-H⋯O hydrogen-bonding network.

| S-EPMC2962054 | biostudies-literature

16α,17α-Ep-oxy-5α-hydr-oxy-6β-nitrooxy-20-oxopregnan-3β-yl acetate.

Project description:The title steroid, C(23)H(33)NO(8), is a pregnane derivative obtained regio-, stereo- and chemoselectively from the ring opening of the corresponding 5α,6α;16α,17α-diepoxide with bis-muth(III) nitrate. There are two symmetry-independent mol-ecules in the asymmetric unit that show no significant differences concerning bond lengths and angles. All rings are trans-fused. The conformations of the six-membered rings are close to chair forms, while the five-membered ring adopts an envelope conformation. The mol-ecules are held together by an extensive O-H⋯O hydrogen-bonding network of chains runnning along the a axis.

| S-EPMC2969566 | biostudies-literature

6β,15β-Diacet-oxy-1β,7β,13α-trihydr-oxy-7α,20-ep-oxy-ent-kaur-16-ene.

Project description:The title compound, C(24)H(34)O(8), a natural ent-kaurane diterpenoid, is composed of four rings with the expected cis and trans junctions. The crystal structure is stabilized by inter-molecular O-H⋯O hydrogen bonds. In addition, an intra-molecular O-H⋯O hydrogen bond occurs.

| S-EPMC2979703 | biostudies-literature

(20S)-22-Acetoxymethyl-6β-meth-oxy-3α,5-dihydro-3'H-cyclo-propa[3α,5]-5α-pregnane.

Project description:In the title steroid derivative, C(25)H(40)O(3), the fused cyclo-propane unit that corresponds to a part of the A ring has a β-configuration and the associated cyclo-pentane ring an envelope-shaped conformation.

| S-EPMC2969319 | biostudies-literature

3β,6β-Diacet-oxy-5,9α-dihy-droxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate.

Project description:The title compound, C31H48O7·0.04CH3COOH, is a polyoxy-genated steroid obtained by selective chemical oxidation of 7-de-hydro-cholesteryl acetate. The asymmetric unit comprises three mol-ecules of the steroid (Z' = 3) and a mol-ecule of acetic acid which has occupancy factor 0.131 (5). The geometric parameters of the independent mol-ecules do not reveal significant differences. In one mol-ecule, the terminal isopropyl group is disordered over two sets of sites with occupancy ratio 0.869 (5):0.131 (5). The three mol-ecules reveal different hydrogen-bonding patterns. Each of them is involved in an intra-molecular S(6) hydrogen-bonding motif, involving hy-droxy groups as donor and acceptor. In the crystal, two independent mol-ecules form dimers through hydrogen bonding between an OH donor and an acetate carbonyl acceptor, giving rise to R 2 (2)(16) ring patterns. A single hydrogen bond between the OH group and a ketone carbonyl group is observed between two symmetry-independent mol-ecules.

| S-EPMC3685037 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hy-droxy-vouacapen-5α-ol.

Project description:The title compound, C29H36O5, a cassane-type diterpenoid {systematic name: (4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihy-droxy-4,4,7,11b-tetra-methyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodeca-hydro-phenanthro[3,2-b]furan-5-yl 3-phenyl-prop-2-enoate}, was isolated from a medicinally important plant, Caesalpinia pulcherrima (Fabaceae). In the mol-ecule, three cyclo-hexane rings are trans-fused and adopt chair, chair and half-chair conformations. In the crystal, mol-ecules are linked via O-H⋯O hydrogen bonds, forming a tape structure along the b-axis direction. The tapes are further linked into a double-tape structure through C-H⋯π inter-actions. The Hirshfeld surface analysis indicates that the contributions to the crystal packing are H⋯H (65.5%), C⋯H (18.7%), O⋯H (14.5%) and C⋯O (0.3%).

| S-EPMC5947809 | biostudies-literature

Androstane-3β,5α,6β,17β-tetrol tri-hydrate.

Project description:The title hydrated tetrol, C(19)H(32)O(4)·3H(2)O, was synthesized by stereoselective reduction of the compound 3β,5α,6β-trihy-droxy-androstan-17-one. All rings are fused trans. The organic mol-ecules are connected head-to-tail along the c axis via O-H⋯O hydrogen bonds. Layers of water mol-ecules in the ab plane inter-connect these chains. A quantum chemical ab initio Roothan Hartree-Fock calculation of the isolated mol-ecule gives values for the mol-ecular geometry close to experimentally determined ones, apart from the C-O bond lengths, whose calculated values are significantly smaller than the measured ones, probably a consequence of the involvement of the C-OH groups in the hydrogen-bonding network.

| S-EPMC3151997 | biostudies-literature

6β-Acetamido-5α-hydroxy-cholestan-3β-yl acetate.

Project description:The title steroid, C(31)H(53)NO(4), was prepared from the corresponding 5α,6α-epoxy-cholestane. The conformation of the six-membered rings is close to a chair form, while the five-membered ring adopts a twist conformation. The hydroxyl and acetamide groups are in axial positions. The nucleophilic species bound to the steroid nucleus at position 6 by the β-face, whereas the hydroxyl group at position 5 has α-orientation. All rings are trans-fused. The crystal packing shows that the mol-ecules related by twofold symmetry exist as O-H⋯O hydrogen-bonded dimers.

| S-EPMC2959794 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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