Browse
Submit Data
Databases
API
Help

Dataset Information

7 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Xu ZH

PROVIDER: S-EPMC3089332 | biostudies-other | 2011 May

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Xu Zhi-Hong ZH Peng Xiao-Ping XP Wang Yi Y Zhu Wei-Ming WM

Acta crystallographica. Section E, Structure reports online 20110416 Pt 5

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 ...[more]

PMID: 21754450

Similar Datasets

(3R,4S)-3,4,8-Trihy-droxy-1,2,3,4-tetra-hydro-naphthalen-1-one monohydrate from Embellisia eureka.

Project description:In the title hydrate, C(10)H(10)O(4)·H(2)O, the six-membered aliphatic ring that is fused to the benzene ring has a sofa shape, with the hy-droxy group in the 3-position (that represents the sofa back) of the aliphatic ring occupying a quasi-axial position. The hy-droxy group of the aromatic ring is hydrogen-bond donor to the carbonyl O atom; other O-H?O hydrogen bonds link the organic mol-ecules and the water mol-ecules into a three-dimensional network.

| S-EPMC3379437 | biostudies-literature

3?,5?,6?-Trihy-droxy-androstan-17-one.

Project description:The title compound, C(19)H(30)O(4), is an androstan-17-one derivative synthesized from the dehydro-epiandrosterone through a sequential addition of an oxidant, followed by a trans-diaxial opening of the epoxide generated, with Bi(OTf)(3) (OTf is trifluoro-methane-sulfonate). The six-membered rings have a slightly flattened chair conformation, while the five-membered ring adopts a 14-? envelope conformation. All rings are trans fused. In the crystal, the mol-ecules are connected by O-H?O hydrogen bonds involving the hydroxyl and carbonyl groups, forming a three-dimensional network. A quantum mechanical ab initio Roothan Hartree-Fock calculation of the free mol-ecule gives bond lengths, valency angles and ring torsion angles of the free molecule at equilibrium geometry (energy minimum) close to the experimental values.

| S-EPMC3089281 | biostudies-literature

A third monoclinic polymorph of 3,4,5-trihy-droxy-benzoic acid monohydrate.

Project description:The title compound, C(7)H(6)O(5)·H(2)O, is a new polymorph of the structures reported by Jiang et al. (2000 ?) [Acta Cryst. C56, 594-595] and Okabe et al. (2001 ?) [Acta Cryst. E57, o764-o766]. The gallic acid mol-ecule is essentially planar (r.m.s. deviation = 0.550?Å). An intra-molecular O-H?O hydrogen bond occurs in the gallic acid mol-ecule, which is linked to the water mol-ecule by a further O-H?O hydrogen bond. In the crystal, the components are linked by O-H?O hydrogen bonds. The hydrogen-bonding pattern differs from those reported for the previous polymorphs.

| S-EPMC3120380 | biostudies-literature

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

Project description: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.

| S-EPMC3051496 | biostudies-other

11,20-Dihy-droxy-3-oxopregna-1,4-dien-21-oic acid monohydrate.

Project description:The title compound, C(21)H(28)O(5)·H(2)O, is the hydrate of a steroid derivative and was obtained by degradation of solid prednisolone sodium phosphate. The six C atoms in ring A are nearly co-planar with a mean deviation of 0.015?Å. Rings B and C are both in chair conformations, while ring D has an envelope form. In the crystal, inter-molecular O-H?O hydrogen-bonding inter-actions occur between the hy-droxy groups, carbonyl O atoms and solvent water mol-ecules, resulting in an overall three-dimensional structure.

| S-EPMC3120479 | biostudies-literature

3,4,5-Trihy-droxy-benzohydrazidium perchlorate-3,4,5-trihy-droxy-benzohydrazide-water (1/1/1).

Project description:The crystal studied of the title compound, C(7)H(9)N(2)O(4) (+)·ClO(4) (-)·C(7)H(8)N(2)O(4)·H(2)O, was found to be a racemic twin with a 0.72?(18):0.28?(18) domain ratio. The hydrazidium group is close to planar, with an r.m.s deviation of 0.105?Å; the hydrazide group deviates more from planarity, with an r.m.s deviation of 0.174?Å. In the crystal, the hydrazidium cation, hydrazide mol-ecule, perchlorate anions and water mol-ecules are linked through O-H?O, N-H?O and C-H?O hydrogen bonds into a three-dimensional supra-molecular network. In addition, the benzene rings of the hydrazidium and hydrazide units are connected via ?-? inter-actions into infinite chains along the c axis; the centroid-centroid distances are 3.486?(3) and 3.559?(3)?Å.

| S-EPMC3200764 | biostudies-literature

3,4,5-Trihy-droxy-benzohydrazide.

Project description:In the title compound, C(7)H(8)N(2)O(4), the dihedral angle between the aromatic ring and the hydrazide grouping is 21.34?(7)°. In the crystal, the mol-ecules are linked into a three-dimensional network by O-H?O, O-H?N and N-H?O hydrogen bonds.

| S-EPMC3200770 | 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

3,4,5-Trihy-droxy-benzoic acid.

Project description:In the title compound, C(7)H(6)O(5), the three hy-droxy groups on the ring are oriented in the same direction. There are two intra-molecular O-H?O hydrogen bonds in the ring. In the crystal, there are several inter-molecular O-H?O hydrogen bonds and a short contact of 2.7150?(18)?Å between the O atoms of the para-OH groups of adjacent mol-ecules.

| S-EPMC3099763 | biostudies-literature

(1S,2R,6R,7aS)-1,2,6-Trihy-droxy-hexa-hydro-1H-pyrrolizin-3-one.

Project description:In the title compound, C(7)H(11)NO(4), prepared via a Morita-Baylis-Hillman adduct, the five-membered ring bearing three O atoms approximates to a twisted conformation, whereas the other ring is close to an envelope, with a C atom in the flap position. The dihedral angle between their mean planes (all atoms) is 23.11?(9)°. The new stereocenters are created in a trans-diaxial configuration. In the crystal, O-H?O and O-H?(O,O) hydrogen bonds link the mol-ecules, generating a three-dimensional network. A weak C-H?O inter-action also occurs.

| S-EPMC3297312 | 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