LIPID MAPS

Structure Database (LMSD)

Common Name

11-Hydroxyprogesterone 11-glucuronide

Systematic Name

Synonyms

LM ID

LMST05010031

Status

Active

Exact Mass

Calculate m/z

506.251585

Formula

C₂₇H₃₈O₉

Abbrev

ST 21:3;O3;GlcA

Show lipids differing only in stereochemistry/bond geometry

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MDLMOL SDF CSV TSV

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

WVTMNZAPPOMZST-UCMXSJKRSA-N

InChi (Click to copy)

InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15?,16-,17?,18?,19?,20+,21+,22-,23+,25-,26+,27-/m1/s1

SMILES (Click to copy)

C12CCC3=CC(=O)CC[C@]3(C)C1C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O1)C[C@]1(C)[C@@H](C(=O)C)CCC21

References

Other Databases

HMDB ID

HMDB0010364

PubChem CID

42621273

Calculated Physicochemical Properties

Heavy Atoms 36

Rings 5

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 482.41

Topological Polar Surface Area 152.66

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 9

logP 3.33

Molar Refractivity 128.53

Admin

Created at

Updated at

23rd Nov 2021